2-oxo-1H,2H,5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

• ChemBase ID: 270788
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(c(=O)[nH]c2c(c1)COCC2)C#N
• Canonical SMILES: N#Cc1cc2COCCc2[nH]c1=O
• InChI: InChI=1S/C9H8N2O2/c10-4-6-3-7-5-13-2-1-8(7)11-9(6)12/h3H,1-2,5H2,(H,11,12)
• InChIKey: ANUXNMLPHPOUMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1H,2H,5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-oxo-1H,5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• Synonyms: 2-oxo-1H,2H,5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD16070469
• PubChem SID: 164326698
• PubChem CID: 50990319

CALCULATED PROPERTIES

• Acid pKa: 6.928728
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.84591043
• LogD (pH = 7.4): -1.3032364
• Log P: -0.8318633
• Molar Refractivity: 47.8737 cm^3
• Polarizability: 17.155586 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.211

Product Information

• Purity: 95%