2-[4-(aminomethyl)phenyl]benzenecarbonitrile; methyl 3-nitrobenzoate

Systemtic Name: 2-[4-(aminomethyl)phenyl]benzenecarbonitrile; methyl 3-nitrobenzoate Openeye Name: 2-[4-(aminomethyl)phenyl]benzonitrile; methyl 3-nitrobenzoate CAS Name: 2-[4-(aminomethyl)phenyl]benzonitrile; 3-nitrobenzoic acid methyl ester IUPAC Name: 2-[4-(aminomethyl)phenyl]benzonitrile; methyl 3-nitrobenzoate Traditional Name: 2-[4-(aminomethyl)phenyl]benzonitrile; 3-nitrobenzoic acid methyl ester Formula: C22H19N3O4 MolecularWeight: 389.40396

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)[N+](=O)[O-].C1=CC=C(C(=C1)C#N)C2=CC=C(C=C2)CN

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)[N+](=O)[O-].C1=CC=C(C(=C1)C#N)C2=CC=C(C=C2)CN

InChI

InChI=1S/C14H12N2.C8H7NO4/c15-9-11-5-7-12(8-6-11)14-4-2-1-3-13(14)10-16;1-13-8(10)6-3-2-4-7(5-6)9(11)12/h1-8H,9,15H2;2-5H,1H3