methyl 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperazin-1-yl]-3-nitro-benzoate

Systemtic Name: methyl 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperazin-1-yl]-3-nitro-benzoate Openeye Name: methyl 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperazin-1-yl]-3-nitro-benzoate CAS Name: 4-[4-[(1,3-benzodioxol-5-ylamino)-oxomethyl]-1-piperazinyl]-3-nitrobenzoic acid methyl ester IUPAC Name: methyl 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperazin-1-yl]-3-nitrobenzoate Traditional Name: 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperazino]-3-nitro-benzoic acid methyl ester Formula: C20H20N4O7 MolecularWeight: 428.3954

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)N2CCN(CC2)C(=O)NC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)N2CCN(CC2)C(=O)NC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

InChI

InChI=1S/C20H20N4O7/c1-29-19(25)13-2-4-15(16(10-13)24(27)28)22-6-8-23(9-7-22)20(26)21-14-3-5-17-18(11-14)31-12-30-17/h2-5,10-11H,6-9,12H2,1H3,(H,21,26)