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

• ChemBase ID: 194896
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: c1(c(=O)[nH]c2c(c1)COC(C2)C(C)C)C#N
• Canonical SMILES: N#Cc1cc2COC(Cc2[nH]c1=O)C(C)C
• InChI: InChI=1S/C12H14N2O2/c1-7(2)11-4-10-9(6-16-11)3-8(5-13)12(15)14-10/h3,7,11H,4,6H2,1-2H3,(H,14,15)
• InChIKey: GVUFLWNXLIHNNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-7-(propan-2-yl)-1H,2H,5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 7-isopropyl-2-oxo-1H,5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

Database IDs

• PubChem SID: 164250806
• PubChem CID: 2959509

CALCULATED PROPERTIES

• Acid pKa: 6.9073
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4574644
• LogD (pH = 7.4): -0.009773758
• Log P: 0.47220695
• Molar Refractivity: 61.2881 cm^3
• Polarizability: 22.651617 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds