1-benzyl-4,5-dichloro-2-methyl-1H-imidazole

• ChemBase ID: 124105
• Molecular Formular: C11H10Cl2N2
• Molecular Mass: 241.1165
• Monoisotopic Mass: 240.02210369
• SMILES: n1(c(c(nc1C)Cl)Cl)Cc1ccccc1
• Canonical SMILES: Clc1nc(n(c1Cl)Cc1ccccc1)C
• InChI: InChI=1S/C11H10Cl2N2/c1-8-14-10(12)11(13)15(8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: IVNCBDYKAQQTBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4,5-dichloro-2-methyl-1H-imidazole
• IUPAC Traditional name: 1-benzyl-4,5-dichloro-2-methylimidazole
• Synonyms: 1-benzyl-4,5-dichloro-2-methyl-1H-imidazole

Database IDs

• PubChem SID: 162218458
• PubChem CID: 49651971

CALCULATED PROPERTIES

• Log P: 3.0692668
• Molar Refractivity: 63.6348 cm^3
• Polarizability: 24.144077 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.064215
• LogD (pH = 7.4): 3.069203