1-(4-methyl-1H-imidazol-2-yl)ethan-1-one

• ChemBase ID: 309423
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: n1c([nH]cc1C)C(=O)C
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)C
• InChI: InChI=1S/C6H8N2O/c1-4-3-7-6(8-4)5(2)9/h3H,1-2H3,(H,7,8)
• InChIKey: XSLIWFPYEWEYLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1H-imidazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-methyl-1H-imidazol-2-yl)ethanone
• Synonyms: 1-(4-methyl-1H-imidazol-2-yl)ethanone

Database IDs

• CAS Number: 2524-90-5
• MDL Number: MFCD20502862

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.09868915
• LogD (pH = 7.4): -0.07895398
• Log P: -0.078661636
• Molar Refractivity: 33.4843 cm^3
• Polarizability: 12.669072 Å^3
• Polar Surface Area: 45.75 Å^2