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

• ChemBase ID: 123897
• Molecular Formular: C11H8Cl2N2O
• Molecular Mass: 255.10002
• Monoisotopic Mass: 254.00136825
• SMILES: n1(c(c(nc1)Cl)Cl)CC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C11H8Cl2N2O/c12-10-11(13)15(7-14-10)6-9(16)8-4-2-1-3-5-8/h1-5,7H,6H2
• InChIKey: SBEBKXDIFSSPMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218250
• PubChem CID: 3701002

CALCULATED PROPERTIES

• Acid pKa: 15.026048
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4525287
• LogD (pH = 7.4): 2.4539335
• Log P: 2.4539514
• Molar Refractivity: 64.4832 cm^3
• Polarizability: 24.397074 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true