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

• ChemBase ID: 282698
• Molecular Formular: C7H9N3
• Molecular Mass: 135.16646
• Monoisotopic Mass: 135.0796473
• SMILES: c1(n(ccn1)CC)CC#N
• Canonical SMILES: N#CCc1nccn1CC
• InChI: InChI=1S/C7H9N3/c1-2-10-6-5-9-7(10)3-4-8/h5-6H,2-3H2,1H3
• InChIKey: LDTYEUBXAVXINI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 63928-03-0
• MDL Number: MFCD18292016
• PubChem SID: 180668229
• PubChem CID: 20329435

CALCULATED PROPERTIES

• Acid pKa: 12.44837
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.30006602
• LogD (pH = 7.4): 0.5049384
• Log P: 0.5085018
• Molar Refractivity: 38.4222 cm^3
• Polarizability: 14.270852 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.062

Product Information

• Purity: 95%