[1-[(4-nitrophenyl)amino]-1-oxidanylidene-propan-2-yl] 3-nitro-4-pyrrolidin-1-yl-benzoate

Systemtic Name: [1-[(4-nitrophenyl)amino]-1-oxidanylidene-propan-2-yl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [1-methyl-2-(4-nitroanilino)-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [1-(4-nitroanilino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [2-keto-1-methyl-2-(4-nitroanilino)ethyl] ester Formula: C20H20N4O7 MolecularWeight: 428.3954

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])OC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

Isomeric SMILES

CC(C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])OC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C20H20N4O7/c1-13(19(25)21-15-5-7-16(8-6-15)23(27)28)31-20(26)14-4-9-17(18(12-14)24(29)30)22-10-2-3-11-22/h4-9,12-13H,2-3,10-11H2,1H3,(H,21,25)