3-ethylpyridine-2-carbonitrile

• ChemBase ID: 244693
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: N#Cc1ncccc1CC
• Canonical SMILES: CCc1cccnc1C#N
• InChI: InChI=1S/C8H8N2/c1-2-7-4-3-5-10-8(7)6-9/h3-5H,2H2,1H3
• InChIKey: COPNNCNAIOAIDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylpyridine-2-carbonitrile
• IUPAC Traditional name: 3-ethylpyridine-2-carbonitrile
• Synonyms: 3-ethylpyridine-2-carbonitrile

Database IDs

• MDL Number: MFCD05982125
• PubChem SID: 164300603
• PubChem CID: 13415151

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.955471
• LogD (pH = 7.4): 1.9555094
• Log P: 1.9555099
• Molar Refractivity: 38.8929 cm^3
• Polarizability: 14.873406 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.501

Product Information

• Purity: 95%