[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxidanylidene-ethyl] 4-(methylamino)-3-nitro-benzoate

Systemtic Name: [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxidanylidene-ethyl] 4-(methylamino)-3-nitro-benzoate Openeye Name: [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxo-ethyl] 4-(methylamino)-3-nitro-benzoate CAS Name: 4-(methylamino)-3-nitrobenzoic acid [2-[4-(4-nitrophenyl)-1-piperazinyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate Traditional Name: 4-(methylamino)-3-nitro-benzoic acid [2-keto-2-[4-(4-nitrophenyl)piperazino]ethyl] ester Formula: C20H21N5O7 MolecularWeight: 443.41004

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Descriptors Computed from Structure

Canonical SMILES:

CNC1=C(C=C(C=C1)C(=O)OCC(=O)N2CCN(CC2)C3=CC=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CNC1=C(C=C(C=C1)C(=O)OCC(=O)N2CCN(CC2)C3=CC=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C20H21N5O7/c1-21-17-7-2-14(12-18(17)25(30)31)20(27)32-13-19(26)23-10-8-22(9-11-23)15-3-5-16(6-4-15)24(28)29/h2-7,12,21H,8-11,13H2,1H3