4,5-dichloro-1-propyl-1H-imidazole

• ChemBase ID: 123033
• Molecular Formular: C6H8Cl2N2
• Molecular Mass: 179.04712
• Monoisotopic Mass: 178.00645363
• SMILES: n1c(c(n(c1)CCC)Cl)Cl
• Canonical SMILES: CCCn1cnc(c1Cl)Cl
• InChI: InChI=1S/C6H8Cl2N2/c1-2-3-10-4-9-5(7)6(10)8/h4H,2-3H2,1H3
• InChIKey: RFZPKTGQCHKMBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-1-propyl-1H-imidazole
• IUPAC Traditional name: 4,5-dichloro-1-propylimidazole
• Synonyms: 4,5-dichloro-1-propyl-1H-imidazole

Database IDs

• PubChem SID: 162217386
• PubChem CID: 28284451

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0994205
• LogD (pH = 7.4): 2.1010387
• Log P: 2.1010594
• Molar Refractivity: 43.8541 cm^3
• Polarizability: 16.538666 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true