6-(furan-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 101361
• Molecular Formular: C10H6N2O
• Molecular Mass: 170.16744
• Monoisotopic Mass: 170.04801282
• SMILES: n1c(c2occc2)ccc(C#N)c1
• Canonical SMILES: N#Cc1ccc(nc1)c1ccco1
• InChI: InChI=1S/C10H6N2O/c11-6-8-3-4-9(12-7-8)10-2-1-5-13-10/h1-5,7H
• InChIKey: MLVPTQAKBGAZLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(furan-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(furan-2-yl)pyridine-3-carbonitrile
• Synonyms: 6-(2-furyl)nicotinonitrile

Database IDs

• CAS Number: 619334-28-0
• MDL Number: MFCD09025879
• PubChem SID: 162087532
• PubChem CID: 11116473

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7049918
• LogD (pH = 7.4): 1.7049919
• Log P: 1.7049919
• Molar Refractivity: 46.7778 cm^3
• Polarizability: 19.094742 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%