5-(furan-2-yl)pyridine-2-carbonitrile

• ChemBase ID: 101366
• Molecular Formular: C10H6N2O
• Molecular Mass: 170.16744
• Monoisotopic Mass: 170.04801282
• SMILES: c1(c2cnc(C#N)cc2)occc1
• Canonical SMILES: N#Cc1ccc(cn1)c1ccco1
• InChI: InChI=1S/C10H6N2O/c11-6-9-4-3-8(7-12-9)10-2-1-5-13-10/h1-5,7H
• InChIKey: TXGXIXAONMJQKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)pyridine-2-carbonitrile
• IUPAC Traditional name: 5-(furan-2-yl)pyridine-2-carbonitrile
• Synonyms: 5-(2-furyl)pyridine-2-carbonitrile

Database IDs

• CAS Number: 619334-50-8
• MDL Number: MFCD11055259
• PubChem SID: 162086756
• PubChem CID: 11084311

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7049905
• LogD (pH = 7.4): 1.7049919
• Log P: 1.7049919
• Molar Refractivity: 46.7778 cm^3
• Polarizability: 19.094858 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%