1-(2-ethenyl-5-methyl-1H-imidazol-4-yl)ethan-1-one

• ChemBase ID: 256361
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: c1(nc([nH]c1C)C=C)C(=O)C
• Canonical SMILES: C=Cc1nc(c([nH]1)C)C(=O)C
• InChI: InChI=1S/C8H10N2O/c1-4-7-9-5(2)8(10-7)6(3)11/h4H,1H2,2-3H3,(H,9,10)
• InChIKey: QKFNEZWKQZMBEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethenyl-5-methyl-1H-imidazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-ethenyl-5-methyl-1H-imidazol-4-yl)ethanone
• Synonyms: 1-(5-methyl-2-vinyl-1H-imidazol-4-yl)ethanone

Database IDs

• MDL Number: MFCD10686867
• PubChem SID: 164312271
• PubChem CID: 13416452

CALCULATED PROPERTIES

• Acid pKa: 10.820954
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8042834
• LogD (pH = 7.4): 0.9573687
• Log P: 0.9598927
• Molar Refractivity: 43.2817 cm^3
• Polarizability: 16.167543 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.235

Product Information

• Purity: 95%