6-(pyridin-3-yl)-2H-pyran-2-one

• ChemBase ID: 184121
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: c1(oc(=O)ccc1)c1cnccc1
• Canonical SMILES: O=c1cccc(o1)c1cccnc1
• InChI: InChI=1S/C10H7NO2/c12-10-5-1-4-9(13-10)8-3-2-6-11-7-8/h1-7H
• InChIKey: KVSOUDFOHIENPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyridin-3-yl)-2H-pyran-2-one
• IUPAC Traditional name: 6-(pyridin-3-yl)pyran-2-one

Database IDs

• PubChem SID: 164240031
• PubChem CID: 928575

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8060633
• LogD (pH = 7.4): 0.82599306
• Log P: 0.8262546
• Molar Refractivity: 49.6217 cm^3
• Polarizability: 18.253962 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds