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

• ChemBase ID: 123471
• Molecular Formular: C5H5Cl2N3O
• Molecular Mass: 194.0187
• Monoisotopic Mass: 192.98096716
• SMILES: n1(c(c(nc1)Cl)Cl)CC(=O)N
• Canonical SMILES: NC(=O)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C5H5Cl2N3O/c6-4-5(7)10(2-9-4)1-3(8)11/h2H,1H2,(H2,8,11)
• InChIKey: GLRRMZSWQWYBPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217824
• PubChem CID: 45492279

CALCULATED PROPERTIES

• Acid pKa: 12.94047
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.10862779
• LogD (pH = 7.4): -0.10724677
• Log P: -0.10723026
• Molar Refractivity: 42.4883 cm^3
• Polarizability: 16.133986 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true