4,5-dichloro-1-(propan-2-yl)-1H-imidazole

• ChemBase ID: 123034
• Molecular Formular: C6H8Cl2N2
• Molecular Mass: 179.04712
• Monoisotopic Mass: 178.00645363
• SMILES: n1(c(c(nc1)Cl)Cl)C(C)C
• Canonical SMILES: CC(n1cnc(c1Cl)Cl)C
• InChI: InChI=1S/C6H8Cl2N2/c1-4(2)10-3-9-5(7)6(10)8/h3-4H,1-2H3
• InChIKey: BXFALMVGIGSSMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-1-(propan-2-yl)-1H-imidazole
• IUPAC Traditional name: 4,5-dichloro-1-isopropylimidazole
• Synonyms: 4,5-dichloro-1-isopropyl-1H-imidazole

Database IDs

• PubChem SID: 162217387
• PubChem CID: 28284452

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9935571
• LogD (pH = 7.4): 1.9950924
• Log P: 1.9951121
• Molar Refractivity: 43.7489 cm^3
• Polarizability: 16.538776 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true