methyl 4-(4-bromophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-4-oxidanylidene-butanoate

Systemtic Name: methyl 4-(4-bromophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-4-oxidanylidene-butanoate Openeye Name: methyl 4-(4-bromophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-4-oxo-butanoate CAS Name: 4-(4-bromophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-4-oxobutanoic acid methyl ester IUPAC Name: methyl 4-(4-bromophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-4-oxobutanoate Traditional Name: 4-(4-bromophenyl)-4-keto-2-(3-nitro-1,2,4-triazol-1-yl)butyric acid methyl ester Formula: C13H11BrN4O5 MolecularWeight: 383.15424

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC(=O)C1=CC=C(C=C1)Br)N2C=NC(=N2)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C(CC(=O)C1=CC=C(C=C1)Br)N2C=NC(=N2)[N+](=O)[O-]

InChI

InChI=1S/C13H11BrN4O5/c1-23-12(20)10(17-7-15-13(16-17)18(21)22)6-11(19)8-2-4-9(14)5-3-8/h2-5,7,10H,6H2,1H3