2-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)-N'-[(2-chlorophenyl)methylidene]acetohydrazide

• ChemBase ID: 82652
• Molecular Formular: C12H8BrCl3N4O
• Molecular Mass: 410.48112
• Monoisotopic Mass: 407.89470594
• SMILES: n1(c(nc(c1Cl)Cl)Br)CC(=O)N/N=C/c1c(cccc1)Cl
• Canonical SMILES: O=C(Cn1c(Br)nc(c1Cl)Cl)N/N=C/c1ccccc1Cl
• InChI: InChI=1S/C12H8BrCl3N4O/c13-12-18-10(15)11(16)20(12)6-9(21)19-17-5-7-3-1-2-4-8(7)14/h1-5H,6H2,(H,19,21)
• InChIKey: DPGAKLQVICDZAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)-N'-[(2-chlorophenyl)methylidene]acetohydrazide
• IUPAC Traditional name: 2-(2-bromo-4,5-dichloroimidazol-1-yl)-N'-[(2-chlorophenyl)methylidene]acetohydrazide
• Synonyms: N'1-(2-chlorobenzylidene)-2-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)ethanohydrazide

Database IDs

• MDL Number: MFCD00113893
• PubChem SID: 162069771
• PubChem CID: 9582227

CALCULATED PROPERTIES

• Acid pKa: 11.656253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7001204
• LogD (pH = 7.4): 3.7001088
• Log P: 3.7001302
• Molar Refractivity: 88.017 cm^3
• Polarizability: 33.175594 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true