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

Systemtic Name: [1-[(2,4-dimethylphenyl)amino]-1-oxidanylidene-propan-2-yl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [2-(2,4-dimethylanilino)-1-methyl-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [2-(2,4-dimethylanilino)-2-keto-1-methyl-ethyl] ester Formula: C22H25N3O5 MolecularWeight: 411.451

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H25N3O5/c1-14-6-8-18(15(2)12-14)23-21(26)16(3)30-22(27)17-7-9-19(20(13-17)25(28)29)24-10-4-5-11-24/h6-9,12-13,16H,4-5,10-11H2,1-3H3,(H,23,26)