3-cyanopropyl 3-nitro-4-[(phenylmethyl)amino]benzoate

Systemtic Name: 3-cyanopropyl 3-nitro-4-[(phenylmethyl)amino]benzoate Openeye Name: 3-cyanopropyl 4-(benzylamino)-3-nitro-benzoate CAS Name: 3-nitro-4-[(phenylmethyl)amino]benzoic acid 3-cyanopropyl ester IUPAC Name: 3-cyanopropyl 4-(benzylamino)-3-nitrobenzoate Traditional Name: 4-(benzylamino)-3-nitro-benzoic acid 3-cyanopropyl ester Formula: C18H17N3O4 MolecularWeight: 339.34528

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CNC2=C(C=C(C=C2)C(=O)OCCCC#N)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CNC2=C(C=C(C=C2)C(=O)OCCCC#N)[N+](=O)[O-]

InChI

InChI=1S/C18H17N3O4/c19-10-4-5-11-25-18(22)15-8-9-16(17(12-15)21(23)24)20-13-14-6-2-1-3-7-14/h1-3,6-9,12,20H,4-5,11,13H2