2-(pyridine-4-carbonyl)butanenitrile

• ChemBase ID: 264386
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: C(=O)(C(C#N)CC)c1ccncc1
• Canonical SMILES: CCC(C(=O)c1ccncc1)C#N
• InChI: InChI=1S/C10H10N2O/c1-2-8(7-11)10(13)9-3-5-12-6-4-9/h3-6,8H,2H2,1H3
• InChIKey: YTDHPUWHBPPIML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridine-4-carbonyl)butanenitrile
• IUPAC Traditional name: 2-(pyridine-4-carbonyl)butanenitrile
• Synonyms: 2-(pyridin-4-ylcarbonyl)butanenitrile

Database IDs

• MDL Number: MFCD12115811
• PubChem SID: 164320296
• PubChem CID: 43670500

CALCULATED PROPERTIES

• Acid pKa: 9.4656105
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2499118
• LogD (pH = 7.4): 1.247266
• Log P: 1.2509532
• Molar Refractivity: 48.8028 cm^3
• Polarizability: 18.532557 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.456

Product Information

• Purity: 95%