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

• ChemBase ID: 123038
• Molecular Formular: C6H7BrCl2N2
• Molecular Mass: 257.94318
• Monoisotopic Mass: 255.91696559
• SMILES: n1c(n(c(c1Cl)Cl)CCC)Br
• Canonical SMILES: CCCn1c(Br)nc(c1Cl)Cl
• InChI: InChI=1S/C6H7BrCl2N2/c1-2-3-11-5(9)4(8)10-6(11)7/h2-3H2,1H3
• InChIKey: PAUBBNHZQBZARB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,5-dichloro-1-propyl-1H-imidazole
• IUPAC Traditional name: 2-bromo-4,5-dichloro-1-propylimidazole
• Synonyms: 2-bromo-4,5-dichloro-1-propyl-1H-imidazole

Database IDs

• PubChem SID: 162217391
• PubChem CID: 28284456

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.165116
• LogD (pH = 7.4): 3.1651263
• Log P: 3.1651266
• Molar Refractivity: 51.4789 cm^3
• Polarizability: 19.658249 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true