[2-[(2-ethyl-6-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate

Systemtic Name: [2-[(2-ethyl-6-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [2-(2-ethyl-6-methyl-anilino)-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [2-(2-ethyl-6-methylanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [2-(2-ethyl-6-methyl-anilino)-2-keto-ethyl] ester Formula: C22H25N3O5 MolecularWeight: 411.451

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=CC(=C1NC(=O)COC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-])C

Isomeric SMILES

CCC1=CC=CC(=C1NC(=O)COC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-])C

InChI

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