4-(2-oxo-1,2-dihydropyridin-1-yl)butanenitrile

• ChemBase ID: 265266
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: n1(c(=O)cccc1)CCCC#N
• Canonical SMILES: N#CCCCn1ccccc1=O
• InChI: InChI=1S/C9H10N2O/c10-6-2-4-8-11-7-3-1-5-9(11)12/h1,3,5,7H,2,4,8H2
• InChIKey: YATGMSOWZLACSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxo-1,2-dihydropyridin-1-yl)butanenitrile
• IUPAC Traditional name: 4-(2-oxopyridin-1-yl)butanenitrile
• Synonyms: 4-(2-oxo-1,2-dihydropyridin-1-yl)butanenitrile

Database IDs

• MDL Number: MFCD09947046
• PubChem SID: 164321176
• PubChem CID: 24707509

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.30214408
• LogD (pH = 7.4): 0.30214408
• Log P: 0.30214408
• Molar Refractivity: 47.4603 cm^3
• Polarizability: 17.149618 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.096

Product Information

• Purity: 95%