3-ethylpyridine-4-carbonitrile

• ChemBase ID: 243146
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: N#Cc1c(cncc1)CC
• Canonical SMILES: CCc1cnccc1C#N
• InChI: InChI=1S/C8H8N2/c1-2-7-6-10-4-3-8(7)5-9/h3-4,6H,2H2,1H3
• InChIKey: DTRNETTYKHGFAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylpyridine-4-carbonitrile
• IUPAC Traditional name: 3-ethylpyridine-4-carbonitrile
• Synonyms: 3-ethylpyridine-4-carbonitrile

Database IDs

• MDL Number: MFCD13175867
• PubChem SID: 164299056
• PubChem CID: 14863274

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5696325
• LogD (pH = 7.4): 1.5696592
• Log P: 1.5696596
• Molar Refractivity: 39.2649 cm^3
• Polarizability: 14.867238 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.441

Product Information

• Purity: 95%