[2-[(6-ethanoyl-1,3-benzodioxol-5-yl)amino]-2-oxidanylidene-ethyl] 5-nitro-2-pyrrolidin-1-yl-benzoate

Systemtic Name: [2-[(6-ethanoyl-1,3-benzodioxol-5-yl)amino]-2-oxidanylidene-ethyl] 5-nitro-2-pyrrolidin-1-yl-benzoate Openeye Name: [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxo-ethyl] 5-nitro-2-pyrrolidin-1-yl-benzoate CAS Name: 5-nitro-2-(1-pyrrolidinyl)benzoic acid [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] ester IUPAC Name: [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate Traditional Name: 5-nitro-2-pyrrolidino-benzoic acid [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-keto-ethyl] ester Formula: C22H21N3O8 MolecularWeight: 455.41744

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC2=C(C=C1NC(=O)COC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCCC4)OCO2

Isomeric SMILES

CC(=O)C1=CC2=C(C=C1NC(=O)COC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCCC4)OCO2

InChI

InChI=1S/C22H21N3O8/c1-13(26)15-9-19-20(33-12-32-19)10-17(15)23-21(27)11-31-22(28)16-8-14(25(29)30)4-5-18(16)24-6-2-3-7-24/h4-5,8-10H,2-3,6-7,11-12H2,1H3,(H,23,27)