Structure of 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid (C13H9IN2O4)
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Chemical Formula | C13H9IN2O4 |
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Molecular Weight | 384.12603 g/mol |
IUPAC Name | 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid |
SMILES String | OC(=O)c1cc(I)ccc1NC(=O)c2ccc[nH]c2=O |
InChI | InChI=1S/C13H9IN2O4/c14-7-3-4-10(9(6-7)13(19)20)16-12(18)8-2-1-5-15-11(8)17/h1-6H,(H,15,17)(H,16,18)(H,19,20) |
InChIKey | FRUQEPULVSKBDF-UHFFFAOYSA-N |
Citation | CC-DPS (Chemical Compounds Deep Profiling Services; https://www.cc-dps.com) powered by 41 patented QSQN technology based on Quantum Chemistry, Statistical Thermodynamics, Quantitative Structure-Property Relationship (QSPR), and Neural Network. |
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Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid molecule contains a total of 30 bond(s). There are 21 non-H bond(s), 11 multiple bond(s), 3 rotatable bond(s), 5 double bond(s), 6 aromatic bond(s), 2 six-membered ring(s), 1 carboxylic acid(s) (aromatic), 2 secondary amide(s) (aliphatic), and 1 hydroxyl group(s). Images of the chemical structure of 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid are given below:
The 2D chemical structure image of 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid is provided here.
The 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
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- CAS #: 64-17-5
- Formula: C2H5OH
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Additional Information for Identifying 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid
The SMILES string of 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid is OC(=O)c1cc(I)ccc1NC(=O)c2ccc[nH]c2=O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid.
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Structure Data File (SDF/MOL File) of 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid
The structure data file (SDF/MOL File) of 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid is available for download in the SDF page of 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid, which provides the information about the atoms, bonds, connectivity and coordinates of 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid. The 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid
The molecular formula of 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid is available in chemical formula page of 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid
The molecular weight of 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid is available in molecular weight page of 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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Other names (synonyms) or registry numbers of 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid
The 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid including the various registry numbers, if available:
None available.
5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid? |
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C13H9IN2O4 |
How many atoms and what are the elements included the 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid molecule? |
29 atom(s) - 9 Hydrogen atom(s), 13 Carbon atom(s), 2 Nitrogen atom(s), 4 Oxygen atom(s), and 1 Iodine atom(s) |
How many chemical bonds and what kind of bonds are included the 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid structure? |
30 bond(s) - 21 non-H bond(s), 11 multiple bond(s), 3 rotatable bond(s), 5 double bond(s), 6 aromatic bond(s), 2 six-membered ring(s), 1 carboxylic acid(s) (aromatic), 2 secondary amide(s) (aliphatic), and 1 hydroxyl group(s) |
What’s the 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid’s molecular weight? |
384.12603 g/mol |
What’s the SMILES code of 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid? |
OC(=O)c1cc(I)ccc1NC(=O)c2ccc[nH]c2=O |
What’s the InChI string of 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid? |
InChI=1S/C13H9IN2O4/c14-7-3-4-10(9(6-7)13(19)20)16-12(18)8-2-1-5-15-11(8)17/h1-6H,(H,15,17)(H,16,18)(H,19,20) |
What’s the InChIKey code of 5-iodo-2-(2-oxo-1,2-dihydropyridine-3-amido)benzoic acid? |
FRUQEPULVSKBDF-UHFFFAOYSA-N |