3-(pyridin-3-yl)prop-2-enenitrile

• ChemBase ID: 284970
• Molecular Formular: C8H6N2
• Molecular Mass: 130.14664
• Monoisotopic Mass: 130.0530982
• SMILES: N#C/C=C/c1cnccc1
• Canonical SMILES: N#C/C=C/c1cccnc1
• InChI: InChI=1S/C8H6N2/c9-5-1-3-8-4-2-6-10-7-8/h1-4,6-7H
• InChIKey: CNHMTMHYYONLOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-3-yl)prop-2-enenitrile
• IUPAC Traditional name: 3-(pyridin-3-yl)prop-2-enenitrile
• Synonyms: 3-(pyridin-3-yl)prop-2-enenitrile

Database IDs

• MDL Number: MFCD11878090
• PubChem SID: 180670501
• PubChem CID: 10080432

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0711625
• LogD (pH = 7.4): 1.1420261
• Log P: 1.1430293
• Molar Refractivity: 39.8823 cm^3
• Polarizability: 14.62961 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.612

Product Information

• Purity: 95%