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

Systemtic Name: [2-(2,5-dimethylphenyl)-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [2-(2,5-dimethylphenyl)-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [2-(2,5-dimethylphenyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [2-(2,5-dimethylphenyl)-2-keto-ethyl] ester Formula: C21H22N2O5 MolecularWeight: 382.40978

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(C=C1)C)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H22N2O5/c1-14-5-6-15(2)17(11-14)20(24)13-28-21(25)16-7-8-18(19(12-16)23(26)27)22-9-3-4-10-22/h5-8,11-12H,3-4,9-10,13H2,1-2H3