[2-[(4-cyanophenyl)amino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [2-[(4-cyanophenyl)amino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-(4-cyanoanilino)-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-(4-cyanoanilino)-2-oxoethyl] ester IUPAC Name: [2-(4-cyanoanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-(4-cyanoanilino)-2-keto-ethyl] ester Formula: C22H22N4O5 MolecularWeight: 422.43388

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)NC3=CC=C(C=C3)C#N)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)NC3=CC=C(C=C3)C#N)[N+](=O)[O-]

InChI

InChI=1S/C22H22N4O5/c23-14-16-5-8-18(9-6-16)24-21(27)15-31-22(28)17-7-10-19(20(13-17)26(29)30)25-11-3-1-2-4-12-25/h5-10,13H,1-4,11-12,15H2,(H,24,27)