1-(1H-imidazol-2-yl)ethan-1-one

• ChemBase ID: 309383
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: c1(ncc[nH]1)C(=O)C
• Canonical SMILES: CC(=O)c1ncc[nH]1
• InChI: InChI=1S/C5H6N2O/c1-4(8)5-6-2-3-7-5/h2-3H,1H3,(H,6,7)
• InChIKey: OSMJIXXVEWORDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(1H-imidazol-2-yl)ethanone
• Synonyms: 1-(1H-imidazol-2-yl)ethanone

Database IDs

• CAS Number: 53981-69-4
• MDL Number: MFCD09878742

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.23473582
• LogD (pH = 7.4): -0.2112204
• Log P: -0.2100318
• Molar Refractivity: 28.8928 cm^3
• Polarizability: 10.9109745 Å^3
• Polar Surface Area: 45.75 Å^2