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

• ChemBase ID: 123037
• Molecular Formular: C4H3BrCl2N2
• Molecular Mass: 229.89002
• Monoisotopic Mass: 227.88566547
• SMILES: n1c(n(c(c1Cl)Cl)C)Br
• Canonical SMILES: Brc1nc(c(n1C)Cl)Cl
• InChI: InChI=1S/C4H3BrCl2N2/c1-9-3(7)2(6)8-4(9)5/h1H3
• InChIKey: MELULNLISMUDSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217390
• PubChem CID: 28284455

CALCULATED PROPERTIES

• Polarizability: 16.098038 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.285785
• LogD (pH = 7.4): 2.285796
• Log P: 2.2857962
• Molar Refractivity: 42.2063 cm^3