2-(2-ethyl-1H-imidazol-1-yl)acetonitrile

• ChemBase ID: 33823
• Molecular Formular: C7H9N3
• Molecular Mass: 135.16646
• Monoisotopic Mass: 135.0796473
• SMILES: n1(c(ncc1)CC)CC#N
• Canonical SMILES: CCc1nccn1CC#N
• InChI: InChI=1S/C7H9N3/c1-2-7-9-4-6-10(7)5-3-8/h4,6H,2,5H2,1H3
• InChIKey: QGRTXXSRTQNWAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-1H-imidazol-1-yl)acetonitrile
• IUPAC Traditional name: 2-(2-ethylimidazol-1-yl)acetonitrile
• Synonyms: (2-Ethyl-1H-imidazol-1-yl)acetonitrile

Database IDs

• CAS Number: 1119451-03-4
• MDL Number: MFCD12026943
• PubChem SID: 160997130
• PubChem CID: 22902571

CALCULATED PROPERTIES

• Acid pKa: 12.012872
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5355408
• LogD (pH = 7.4): 0.27682745
• Log P: 0.43798462
• Molar Refractivity: 38.041 cm^3
• Polarizability: 14.274274 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false