[1-[(4-bromophenyl)amino]-1-oxidanylidene-propan-2-yl] 4-methyl-3,5-dinitro-benzoate

Systemtic Name: [1-[(4-bromophenyl)amino]-1-oxidanylidene-propan-2-yl] 4-methyl-3,5-dinitro-benzoate Openeye Name: [2-(4-bromoanilino)-1-methyl-2-oxo-ethyl] 4-methyl-3,5-dinitro-benzoate CAS Name: 4-methyl-3,5-dinitrobenzoic acid [1-(4-bromoanilino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(4-bromoanilino)-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate Traditional Name: 4-methyl-3,5-dinitro-benzoic acid [2-(4-bromoanilino)-2-keto-1-methyl-ethyl] ester Formula: C17H14BrN3O7 MolecularWeight: 452.21296

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H14BrN3O7/c1-9-14(20(24)25)7-11(8-15(9)21(26)27)17(23)28-10(2)16(22)19-13-5-3-12(18)4-6-13/h3-8,10H,1-2H3,(H,19,22)