7-methyl-4-(propan-2-yl)-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione

• ChemBase ID: 227671
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2C(C)C
• Canonical SMILES: O=C1CC(C(C)C)c2c(O1)cc([nH]c2=O)C
• InChI: InChI=1S/C12H15NO3/c1-6(2)8-5-10(14)16-9-4-7(3)13-12(15)11(8)9/h4,6,8H,5H2,1-3H3,(H,13,15)
• InChIKey: GLPIGKXGBNJRQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-4-(propan-2-yl)-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione
• IUPAC Traditional name: 4-isopropyl-7-methyl-3H,4H,6H-pyrano[3,2-c]pyridine-2,5-dione

Database IDs

• PubChem SID: 164283581
• PubChem CID: 71754794

CALCULATED PROPERTIES

• Acid pKa: 11.048371
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9371449
• LogD (pH = 7.4): 0.9370595
• Log P: 0.93714595
• Molar Refractivity: 61.1872 cm^3
• Polarizability: 22.88706 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds