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

Systemtic Name: [2-(methylcarbamoylamino)-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-(methylcarbamoylamino)-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-(methylcarbamoylamino)-2-oxoethyl] ester IUPAC Name: [2-(methylcarbamoylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-keto-2-(methylcarbamoylamino)ethyl] ester Formula: C17H22N4O6 MolecularWeight: 378.37978

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CNC(=O)NC(=O)COC(=O)C1=CC(=C(C=C1)N2CCCCCC2)[N+](=O)[O-]

Isomeric SMILES

CNC(=O)NC(=O)COC(=O)C1=CC(=C(C=C1)N2CCCCCC2)[N+](=O)[O-]

InChI

InChI=1S/C17H22N4O6/c1-18-17(24)19-15(22)11-27-16(23)12-6-7-13(14(10-12)21(25)26)20-8-4-2-3-5-9-20/h6-7,10H,2-5,8-9,11H2,1H3,(H2,18,19,22,24)