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

Systemtic Name: [2-[(2-cyano-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-(2-cyano-4-nitro-anilino)-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-(2-cyano-4-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-(2-cyano-4-nitro-anilino)-2-keto-ethyl] ester Formula: C22H21N5O7 MolecularWeight: 467.43144

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=C(C=C(C=C3)[N+](=O)[O-])C#N)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C22H21N5O7/c23-13-16-11-17(26(30)31)6-7-18(16)24-21(28)14-34-22(29)15-5-8-19(20(12-15)27(32)33)25-9-3-1-2-4-10-25/h5-8,11-12H,1-4,9-10,14H2,(H,24,28)