[2-(4-acetamidophenyl)-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate

Systemtic Name: [2-(4-acetamidophenyl)-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [2-(4-acetamidophenyl)-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [2-(4-acetamidophenyl)-2-oxoethyl] ester IUPAC Name: [2-(4-acetamidophenyl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [2-(4-acetamidophenyl)-2-keto-ethyl] ester Formula: C21H21N3O6 MolecularWeight: 411.40794

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21N3O6/c1-14(25)22-17-7-4-15(5-8-17)20(26)13-30-21(27)16-6-9-18(19(12-16)24(28)29)23-10-2-3-11-23/h4-9,12H,2-3,10-11,13H2,1H3,(H,22,25)