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

Systemtic Name: [2-(3,4-dimethoxyphenyl)-2-oxidanylidene-ethyl] 5-nitro-2-pyrrolidin-1-yl-benzoate Openeye Name: [2-(3,4-dimethoxyphenyl)-2-oxo-ethyl] 5-nitro-2-pyrrolidin-1-yl-benzoate CAS Name: 5-nitro-2-(1-pyrrolidinyl)benzoic acid [2-(3,4-dimethoxyphenyl)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate Traditional Name: 5-nitro-2-pyrrolidino-benzoic acid [2-(3,4-dimethoxyphenyl)-2-keto-ethyl] ester Formula: C21H22N2O7 MolecularWeight: 414.40858

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCCC3)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCCC3)OC

InChI

InChI=1S/C21H22N2O7/c1-28-19-8-5-14(11-20(19)29-2)18(24)13-30-21(25)16-12-15(23(26)27)6-7-17(16)22-9-3-4-10-22/h5-8,11-12H,3-4,9-10,13H2,1-2H3