1-(1H-imidazol-4-yl)ethan-1-one

• ChemBase ID: 180539
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: c1nc(c[nH]1)C(=O)C
• Canonical SMILES: CC(=O)c1c[nH]cn1
• InChI: InChI=1S/C5H6N2O/c1-4(8)5-2-6-3-7-5/h2-3H,1H3,(H,6,7)
• InChIKey: TUFOJIVMBHBZRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(1H-imidazol-4-yl)ethanone
• Synonyms: 4-Acetylimidazole

Database IDs

• CAS Number: 61985-25-9
• PubChem SID: 164236449
• PubChem CID: 565600

CALCULATED PROPERTIES

• Acid pKa: 10.889867
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.29715565
• LogD (pH = 7.4): -0.20323615
• Log P: -0.20172636
• Molar Refractivity: 29.0436 cm^3
• Polarizability: 10.909125 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true