1-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)propan-2-one

• ChemBase ID: 123909
• Molecular Formular: C6H5BrCl2N2O
• Molecular Mass: 271.9267
• Monoisotopic Mass: 269.89623015
• SMILES: n1(c(nc(c1Cl)Cl)Br)CC(=O)C
• Canonical SMILES: CC(=O)Cn1c(Br)nc(c1Cl)Cl
• InChI: InChI=1S/C6H5BrCl2N2O/c1-3(12)2-11-5(9)4(8)10-6(11)7/h2H2,1H3
• InChIKey: BNFJFHKQDNQYHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)propan-2-one
• IUPAC Traditional name: 1-(2-bromo-4,5-dichloroimidazol-1-yl)propan-2-one
• Synonyms: 1-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)propan-2-one

Database IDs

• PubChem SID: 162218262
• PubChem CID: 49651923

CALCULATED PROPERTIES

• Acid pKa: 18.217012
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.093396
• LogD (pH = 7.4): 2.0934048
• Log P: 2.093405
• Molar Refractivity: 51.842 cm^3
• Polarizability: 19.937946 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true