[2-[(2-methoxy-5-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate

Systemtic Name: [2-[(2-methoxy-5-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [2-(2-methoxy-5-methyl-anilino)-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [2-(2-methoxy-5-methylanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [2-keto-2-(2-methoxy-5-methyl-anilino)ethyl] ester Formula: C21H23N3O6 MolecularWeight: 413.42382

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23N3O6/c1-14-5-8-19(29-2)16(11-14)22-20(25)13-30-21(26)15-6-7-17(18(12-15)24(27)28)23-9-3-4-10-23/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,22,25)