2,2-dimethyl-2H,3H,4H,5H,10H-pyrano[2,3-b]quinolin-5-one

• ChemBase ID: 181218
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: c12c(c(=O)c3c([nH]1)cccc3)CCC(O2)(C)C
• Canonical SMILES: O=c1c2CCC(Oc2[nH]c2c1cccc2)(C)C
• InChI: InChI=1S/C14H15NO2/c1-14(2)8-7-10-12(16)9-5-3-4-6-11(9)15-13(10)17-14/h3-6H,7-8H2,1-2H3,(H,15,16)
• InChIKey: WRCTUFLKPSXQDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-2H,3H,4H,5H,10H-pyrano[2,3-b]quinolin-5-one
• IUPAC Traditional name: 2,2-dimethyl-3H,4H,10H-pyrano[2,3-b]quinolin-5-one

Database IDs

• PubChem SID: 164237128
• PubChem CID: 600087

CALCULATED PROPERTIES

• Acid pKa: 10.190021
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2624683
• LogD (pH = 7.4): 3.2618082
• Log P: 3.262477
• Molar Refractivity: 77.3319 cm^3
• Polarizability: 25.23814 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds