[2-(azepan-1-yl)-2-oxidanylidene-ethyl] 2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoate

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 2-(4-chloro-3-nitro-benzoyl)benzoate CAS Name: 2-[(4-chloro-3-nitrophenyl)-oxomethyl]benzoic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate Traditional Name: 2-(4-chloro-3-nitro-benzoyl)benzoic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C22H21ClN2O6 MolecularWeight: 444.86494

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)COC(=O)C2=CC=CC=C2C(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C(=O)COC(=O)C2=CC=CC=C2C(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]

InChI

InChI=1S/C22H21ClN2O6/c23-18-10-9-15(13-19(18)25(29)30)21(27)16-7-3-4-8-17(16)22(28)31-14-20(26)24-11-5-1-2-6-12-24/h3-4,7-10,13H,1-2,5-6,11-12,14H2