7,7-dimethyl-2-[(2-methylprop-2-en-1-yl)oxy]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

• ChemBase ID: 222573
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: n1c(c(C#N)cc2c1CC(OC2)(C)C)OCC(=C)C
• Canonical SMILES: N#Cc1cc2COC(Cc2nc1OCC(=C)C)(C)C
• InChI: InChI=1S/C15H18N2O2/c1-10(2)8-18-14-11(7-16)5-12-9-19-15(3,4)6-13(12)17-14/h5H,1,6,8-9H2,2-4H3
• InChIKey: AZNLFGGQPWCWSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-2-[(2-methylprop-2-en-1-yl)oxy]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 7,7-dimethyl-2-[(2-methylprop-2-en-1-yl)oxy]-5H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

Database IDs

• PubChem SID: 164278483
• PubChem CID: 39378250

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.665707
• LogD (pH = 7.4): 2.6657073
• Log P: 2.6657073
• Molar Refractivity: 73.2 cm^3
• Polarizability: 28.155272 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds