2-(4,5-dichloro-2-methyl-1H-imidazol-1-yl)acetamide

• ChemBase ID: 123906
• Molecular Formular: C6H7Cl2N3O
• Molecular Mass: 208.04528
• Monoisotopic Mass: 206.99661722
• SMILES: n1(c(c(nc1C)Cl)Cl)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)nc(c1Cl)Cl
• InChI: InChI=1S/C6H7Cl2N3O/c1-3-10-5(7)6(8)11(3)2-4(9)12/h2H2,1H3,(H2,9,12)
• InChIKey: ANCGJBNLKAWXHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dichloro-2-methyl-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(4,5-dichloro-2-methylimidazol-1-yl)acetamide
• Synonyms: 2-(4,5-dichloro-2-methyl-1H-imidazol-1-yl)acetamide

Database IDs

• PubChem SID: 162218259
• PubChem CID: 49651921

CALCULATED PROPERTIES

• Acid pKa: 13.197965
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.0111294035
• LogD (pH = 7.4): 0.015775518
• Log P: 0.01583447
• Molar Refractivity: 46.929 cm^3
• Polarizability: 17.863754 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true