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Structure of 3,4,5-Trimethoxybenzyl isocyanate (C11H13NO4)

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2D chemical structure image of 3,4,5-Trimethoxybenzyl isocyanate
Chemical Formula C11H13NO4
Molecular Weight 223.22522 g/mol
IUPAC Name 5-(isocyanatomethyl)-1,2,3-trimethoxybenzene
SMILES String COc1cc(CN=C=O)cc(OC)c1OC
InChI InChI=1S/C11H13NO4/c1-14-9-4-8(6-12-7-13)5-10(15-2)11(9)16-3/h4-5H,6H2,1-3H3
InChIKey CBXFFUMFHYJVAW-UHFFFAOYSA-N
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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 3,4,5-Trimethoxybenzyl isocyanate molecule contains a total of 29 bond(s). There are 16 non-H bond(s), 8 multiple bond(s), 5 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 isocyanate(s) (aliphatic), and 3 ether(s) (aromatic). Images of the chemical structure of 3,4,5-Trimethoxybenzyl isocyanate are given below:

2D chemical structure image of 3,4,5-Trimethoxybenzyl isocyanate
2-dimensional (2D) chemical structure image of 3,4,5-Trimethoxybenzyl isocyanate
3D chemical structure image of 3,4,5-Trimethoxybenzyl isocyanate
3-dimensional (3D) chemical structure image of 3,4,5-Trimethoxybenzyl isocyanate

The 2D chemical structure image of 3,4,5-Trimethoxybenzyl isocyanate is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 3,4,5-Trimethoxybenzyl isocyanate 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 3,4,5-Trimethoxybenzyl isocyanate 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 3,4,5-Trimethoxybenzyl isocyanate. 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 3,4,5-Trimethoxybenzyl isocyanate is provided here.

The 3,4,5-Trimethoxybenzyl isocyanate 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 3,4,5-Trimethoxybenzyl isocyanate 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 3,4,5-Trimethoxybenzyl isocyanate 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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  • Name: ethanol
  • CAS #: 64-17-5
  • Formula: C2H5OH
  • Smiles: CCO
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Additional Information for Identifying 3,4,5-Trimethoxybenzyl isocyanate Molecule

  • Other names (synonyms) or registry numbers of 3,4,5-Trimethoxybenzyl isocyanate

    The 3,4,5-Trimethoxybenzyl isocyanate compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 3,4,5-Trimethoxybenzyl isocyanate including the various registry numbers, if available:

    • J-019904
    • 3,4,5-Trimethoxybenzyl isocyanate, 97%
    • 351003-01-5
    • 3,4,5-Trimethoxybenzyl isocyanate

3,4,5-Trimethoxybenzyl isocyanate Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of 3,4,5-Trimethoxybenzyl isocyanate?
C11H13NO4
How many atoms and what are the elements included the 3,4,5-Trimethoxybenzyl isocyanate molecule?
29 atom(s) - 13 Hydrogen atom(s), 11 Carbon atom(s), 1 Nitrogen atom(s), and 4 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the 3,4,5-Trimethoxybenzyl isocyanate structure?
29 bond(s) - 16 non-H bond(s), 8 multiple bond(s), 5 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 isocyanate(s) (aliphatic), and 3 ether(s) (aromatic)
What’s the 3,4,5-Trimethoxybenzyl isocyanate’s molecular weight?
223.22522 g/mol
What’s the SMILES code of 3,4,5-Trimethoxybenzyl isocyanate?
COc1cc(CN=C=O)cc(OC)c1OC
What’s the InChI string of 3,4,5-Trimethoxybenzyl isocyanate?
InChI=1S/C11H13NO4/c1-14-9-4-8(6-12-7-13)5-10(15-2)11(9)16-3/h4-5H,6H2,1-3H3
What’s the InChIKey code of 3,4,5-Trimethoxybenzyl isocyanate?
CBXFFUMFHYJVAW-UHFFFAOYSA-N