2-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)-N'-(2,2-dimethylpropylidene)acetohydrazide

• ChemBase ID: 82655
• Molecular Formular: C10H13BrCl2N4O
• Molecular Mass: 356.04642
• Monoisotopic Mass: 353.96497842
• SMILES: n1(c(nc(c1Cl)Cl)Br)CC(=O)N/N=C/C(C)(C)C
• Canonical SMILES: O=C(Cn1c(Br)nc(c1Cl)Cl)N/N=C/C(C)(C)C
• InChI: InChI=1S/C10H13BrCl2N4O/c1-10(2,3)5-14-16-6(18)4-17-8(13)7(12)15-9(17)11/h5H,4H2,1-3H3,(H,16,18)
• InChIKey: OXGRICBCIGYSFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00174539
• PubChem SID: 162069774
• PubChem CID: 9582230

CALCULATED PROPERTIES

• Acid pKa: 11.738781
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8278995
• LogD (pH = 7.4): 2.827894
• Log P: 2.8279119
• Molar Refractivity: 75.9909 cm^3
• Polarizability: 29.050186 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true