1-(4,5-dichloro-2-methyl-1H-imidazol-1-yl)propan-2-one

• ChemBase ID: 123907
• Molecular Formular: C7H8Cl2N2O
• Molecular Mass: 207.05722
• Monoisotopic Mass: 206.00136825
• SMILES: n1(c(c(nc1C)Cl)Cl)CC(=O)C
• Canonical SMILES: CC(=O)Cn1c(C)nc(c1Cl)Cl
• InChI: InChI=1S/C7H8Cl2N2O/c1-4(12)3-11-5(2)10-6(8)7(11)9/h3H2,1-2H3
• InChIKey: SGBGOUTZSSFROX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,5-dichloro-2-methyl-1H-imidazol-1-yl)propan-2-one
• IUPAC Traditional name: 1-(4,5-dichloro-2-methylimidazol-1-yl)propan-2-one
• Synonyms: 1-(4,5-dichloro-2-methyl-1H-imidazol-1-yl)propan-2-one

Database IDs

• PubChem SID: 162218260
• PubChem CID: 49651922

CALCULATED PROPERTIES

• Acid pKa: 18.161224
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1475865
• LogD (pH = 7.4): 1.1523416
• Log P: 1.1524026
• Molar Refractivity: 48.6579 cm^3
• Polarizability: 18.506529 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true