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

Systemtic Name: [2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-(2-cyanoethylamino)-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-(2-cyanoethylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyanoethylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-(2-cyanoethylamino)-2-keto-ethyl] ester Formula: C18H22N4O5 MolecularWeight: 374.39108

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)NCCC#N)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)NCCC#N)[N+](=O)[O-]

InChI

InChI=1S/C18H22N4O5/c19-8-5-9-20-17(23)13-27-18(24)14-6-7-15(16(12-14)22(25)26)21-10-3-1-2-4-11-21/h6-7,12H,1-5,9-11,13H2,(H,20,23)