[2-(1,3-benzodioxol-5-yl)-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate

Systemtic Name: [2-(1,3-benzodioxol-5-yl)-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [2-(1,3-benzodioxol-5-yl)-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] ester IUPAC Name: [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [2-(1,3-benzodioxol-5-yl)-2-keto-ethyl] ester Formula: C20H18N2O7 MolecularWeight: 398.36612

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)C3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

Isomeric SMILES

C1CCN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)C3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

InChI

InChI=1S/C20H18N2O7/c23-17(13-4-6-18-19(10-13)29-12-28-18)11-27-20(24)14-3-5-15(16(9-14)22(25)26)21-7-1-2-8-21/h3-6,9-10H,1-2,7-8,11-12H2