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

Systemtic Name: [2-[(1-methylpyrrol-2-yl)carbonylamino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-[[(1-methyl-2-pyrrolyl)-oxomethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-keto-2-[(1-methylpyrrole-2-carbonyl)amino]ethyl] ester Formula: C21H24N4O6 MolecularWeight: 428.43846

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=CC=C1C(=O)NC(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CN1C=CC=C1C(=O)NC(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H24N4O6/c1-23-10-6-7-17(23)20(27)22-19(26)14-31-21(28)15-8-9-16(18(13-15)25(29)30)24-11-4-2-3-5-12-24/h6-10,13H,2-5,11-12,14H2,1H3,(H,22,26,27)