5-acetyl-2-methyl-1H-imidazole-4-carbonitrile

• ChemBase ID: 274953
• Molecular Formular: C7H7N3O
• Molecular Mass: 149.14998
• Monoisotopic Mass: 149.05891186
• SMILES: c1(c([nH]c(n1)C)C(=O)C)C#N
• Canonical SMILES: N#Cc1nc([nH]c1C(=O)C)C
• InChI: InChI=1S/C7H7N3O/c1-4(11)7-6(3-8)9-5(2)10-7/h1-2H3,(H,9,10)
• InChIKey: JZDWUXYSBCBLDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-2-methyl-1H-imidazole-4-carbonitrile
• IUPAC Traditional name: 5-acetyl-2-methyl-1H-imidazole-4-carbonitrile
• Synonyms: 5-acetyl-2-methyl-1H-imidazole-4-carbonitrile

Database IDs

• MDL Number: MFCD18839029
• PubChem SID: 164330863
• PubChem CID: 54593435

CALCULATED PROPERTIES

• Acid pKa: 8.751122
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30278057
• LogD (pH = 7.4): -0.3191304
• Log P: -0.30256432
• Molar Refractivity: 39.0834 cm^3
• Polarizability: 14.528212 Å^3
• Polar Surface Area: 69.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.133

Product Information

• Purity: 95%