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Formula of 3-nitro-4-[(4-phenoxyphenyl)amino]benzonitrile (C19H13N3O3)

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2D chemical structure image of 3-nitro-4-[(4-phenoxyphenyl)amino]benzonitrile
Chemical Formula C19H13N3O3
Molecular Weight 331.32482 g/mol
IUPAC Name 3-nitro-4-[(4-phenoxyphenyl)amino]benzonitrile
SMILES String [O-][N+](=O)c1cc(C#N)ccc1Nc3ccc(Oc2ccccc2)cc3
InChI InChI=1S/C19H13N3O3/c20-13-14-6-11-18(19(12-14)22(23)24)21-15-7-9-17(10-8-15)25-16-4-2-1-3-5-16/h1-12,21H
InChIKey NOBISPJZYJEXQM-UHFFFAOYSA-N
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Chemical Formula Description

The 3-nitro-4-[(4-phenoxyphenyl)amino]benzonitrile molecule contains a total of 38 atom(s). There are 13 Hydrogen atom(s), 19 Carbon atom(s), 3 Nitrogen atom(s), and 3 Oxygen atom(s). A chemical formula of 3-nitro-4-[(4-phenoxyphenyl)amino]benzonitrile can therefore be written as:

C19H13N3O3

The chemical formula of 3-nitro-4-[(4-phenoxyphenyl)amino]benzonitrile shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.

The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.

3D chemical structure image of 3-nitro-4-[(4-phenoxyphenyl)amino]benzonitrile
Ball-and-stick model of 3-nitro-4-[(4-phenoxyphenyl)amino]benzonitrile

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  • Name: ethanol
  • CAS #: 64-17-5
  • Formula: C2H5OH
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  • InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N

Additional Information for Identifying 3-nitro-4-[(4-phenoxyphenyl)amino]benzonitrile Molecule

  • InChI (IUPAC International Chemical Identifier) information of 3-nitro-4-[(4-phenoxyphenyl)amino]benzonitrile

    The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of 3-nitro-4-[(4-phenoxyphenyl)amino]benzonitrile is:

    InChI=1S/C19H13N3O3/c20-13-14-6-11-18(19(12-14)22(23)24)21-15-7-9-17(10-8-15)25-16-4-2-1-3-5-16/h1-12,21H

    It can provide a standard way to encode the molecular information of 3-nitro-4-[(4-phenoxyphenyl)amino]benzonitrile to facilitate the search for the compound information in databases and on the web.

    The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 3-nitro-4-[(4-phenoxyphenyl)amino]benzonitrile is:

    InChIKey=NOBISPJZYJEXQM-UHFFFAOYSA-N

    The InChIKey may allow easier web searches for 3-nitro-4-[(4-phenoxyphenyl)amino]benzonitrile, but it needs to be linked to the full InChI to get back to the original structure of the 3-nitro-4-[(4-phenoxyphenyl)amino]benzonitrile since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of 3-nitro-4-[(4-phenoxyphenyl)amino]benzonitrile

    The 3-nitro-4-[(4-phenoxyphenyl)amino]benzonitrile compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 3-nitro-4-[(4-phenoxyphenyl)amino]benzonitrile including the registry numbers is given below, if available:

    • MFCD24849111
    • ZX-AN021427
    • 3-Nitro-4-((4-phenoxyphenyl)amino)benzonitrile
    • 1417351-89-3

3-nitro-4-[(4-phenoxyphenyl)amino]benzonitrile Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of 3-nitro-4-[(4-phenoxyphenyl)amino]benzonitrile?
C19H13N3O3
How many atoms and what are they in the 3-nitro-4-[(4-phenoxyphenyl)amino]benzonitrile structure?
38 atom(s) - 13 Hydrogen atom(s), 19 Carbon atom(s), 3 Nitrogen atom(s), and 3 Oxygen atom(s)
How many chemical bonds and what are they in the 3-nitro-4-[(4-phenoxyphenyl)amino]benzonitrile structure?
40 bond(s) - 27 non-H bond(s), 21 multiple bond(s), 5 rotatable bond(s), 2 double bond(s), 1 triple bond(s), 18 aromatic bond(s), 3 six-membered ring(s), 1 secondary amine(s) (aromatic), 1 nitrile(s) (aromatic), 1 nitro group(s) (aromatic), and 1 ether(s) (aromatic)
What’s the molecular weight of 3-nitro-4-[(4-phenoxyphenyl)amino]benzonitrile?
331.32482 g/mol
What’s the SMILES string of 3-nitro-4-[(4-phenoxyphenyl)amino]benzonitrile?
[O-][N+](=O)c1cc(C#N)ccc1Nc3ccc(Oc2ccccc2)cc3
What’s the InChI of 3-nitro-4-[(4-phenoxyphenyl)amino]benzonitrile?
InChI=1S/C19H13N3O3/c20-13-14-6-11-18(19(12-14)22(23)24)21-15-7-9-17(10-8-15)25-16-4-2-1-3-5-16/h1-12,21H
What’s the InChIKey of 3-nitro-4-[(4-phenoxyphenyl)amino]benzonitrile?
NOBISPJZYJEXQM-UHFFFAOYSA-N