[2-[(2-bromanyl-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 3-methyl-2-[(4-methylphenyl)carbonylamino]butanoate

Systemtic Name: [2-[(2-bromanyl-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 3-methyl-2-[(4-methylphenyl)carbonylamino]butanoate Openeye Name: [2-(2-bromo-4-nitro-anilino)-2-oxo-ethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate CAS Name: 3-methyl-2-[[(4-methylphenyl)-oxomethyl]amino]butanoic acid [2-(2-bromo-4-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate Traditional Name: 3-methyl-2-(p-toluoylamino)butyric acid [2-(2-bromo-4-nitro-anilino)-2-keto-ethyl] ester Formula: C21H22BrN3O6 MolecularWeight: 492.31988

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)NC(C(C)C)C(=O)OCC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Br

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)NC(C(C)C)C(=O)OCC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Br

InChI

InChI=1S/C21H22BrN3O6/c1-12(2)19(24-20(27)14-6-4-13(3)5-7-14)21(28)31-11-18(26)23-17-9-8-15(25(29)30)10-16(17)22/h4-10,12,19H,11H2,1-3H3,(H,23,26)(H,24,27)