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

• ChemBase ID: 123896
• Molecular Formular: C6H6Cl2N2O
• Molecular Mass: 193.03064
• Monoisotopic Mass: 191.98571818
• SMILES: n1(c(c(nc1)Cl)Cl)CC(=O)C
• Canonical SMILES: CC(=O)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C6H6Cl2N2O/c1-4(11)2-10-3-9-5(7)6(10)8/h3H,2H2,1H3
• InChIKey: DMAUXJIKCIKPOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218249
• PubChem CID: 49651912

CALCULATED PROPERTIES

• Acid pKa: 18.18119
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0279058
• LogD (pH = 7.4): 1.0293198
• Log P: 1.0293379
• Molar Refractivity: 44.2172 cm^3
• Polarizability: 16.769823 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true