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

• ChemBase ID: 192304
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: c1(c(=O)[nH]c2c(c1)COC(C2)CCC)C#N
• Canonical SMILES: CCCC1Cc2c(CO1)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C12H14N2O2/c1-2-3-10-5-11-9(7-16-10)4-8(6-13)12(15)14-11/h4,10H,2-3,5,7H2,1H3,(H,14,15)
• InChIKey: DFZLVDRZKMKTHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248214
• PubChem CID: 2960526

CALCULATED PROPERTIES

• Acid pKa: 6.908813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.53711045
• LogD (pH = 7.4): 0.0705709
• Log P: 0.55180275
• Molar Refractivity: 61.4175 cm^3
• Polarizability: 22.651617 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds