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

Systemtic Name: [2-[(2-nitrophenyl)amino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-(2-nitroanilino)-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-(2-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-nitroanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-keto-2-(2-nitroanilino)ethyl] ester Formula: C21H22N4O7 MolecularWeight: 442.42198

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22N4O7/c26-20(22-16-7-3-4-8-17(16)24(28)29)14-32-21(27)15-9-10-18(19(13-15)25(30)31)23-11-5-1-2-6-12-23/h3-4,7-10,13H,1-2,5-6,11-12,14H2,(H,22,26)