[2-[(4-bromanyl-3-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 4-(methylamino)-3-nitro-benzoate

Systemtic Name: [2-[(4-bromanyl-3-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 4-(methylamino)-3-nitro-benzoate Openeye Name: [2-(4-bromo-3-methyl-anilino)-2-oxo-ethyl] 4-(methylamino)-3-nitro-benzoate CAS Name: 4-(methylamino)-3-nitrobenzoic acid [2-(4-bromo-3-methylanilino)-2-oxoethyl] ester IUPAC Name: [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate Traditional Name: 4-(methylamino)-3-nitro-benzoic acid [2-(4-bromo-3-methyl-anilino)-2-keto-ethyl] ester Formula: C17H16BrN3O5 MolecularWeight: 422.23004

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H16BrN3O5/c1-10-7-12(4-5-13(10)18)20-16(22)9-26-17(23)11-3-6-14(19-2)15(8-11)21(24)25/h3-8,19H,9H2,1-2H3,(H,20,22)