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

Systemtic Name: [2-[(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [2-(3,5-dimethylanilino)-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [2-(3,5-dimethylanilino)-2-oxoethyl] ester IUPAC Name: [2-(3,5-dimethylanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [2-(3,5-dimethylanilino)-2-keto-ethyl] ester Formula: C21H23N3O5 MolecularWeight: 397.42442

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23N3O5/c1-14-9-15(2)11-17(10-14)22-20(25)13-29-21(26)16-5-6-18(19(12-16)24(27)28)23-7-3-4-8-23/h5-6,9-12H,3-4,7-8,13H2,1-2H3,(H,22,25)