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

• ChemBase ID: 308071
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: n1cn(cc1)CC(=O)C
• Canonical SMILES: CC(=O)Cn1cncc1
• InChI: InChI=1S/C6H8N2O/c1-6(9)4-8-3-2-7-5-8/h2-3,5H,4H2,1H3
• InChIKey: FFNGQLCLQRIGDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-1-yl)propan-2-one
• IUPAC Traditional name: 1-(imidazol-1-yl)propan-2-one
• Synonyms: 1-(1H-imidazol-1-yl)acetone

Database IDs

• CAS Number: 131394-02-0
• MDL Number: MFCD09971255

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.63921815
• LogD (pH = 7.4): -0.1746741
• Log P: -0.11393931
• Molar Refractivity: 33.5452 cm^3
• Polarizability: 12.750205 Å^3
• Polar Surface Area: 34.89 Å^2