7-methyl-5-oxo-2H,3H,5H-[1,3]oxazolo[3,2-a]pyridine-6-carbonitrile

• ChemBase ID: 199057
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(c(=O)n2c(cc1C)OCC2)C#N
• Canonical SMILES: N#Cc1c(C)cc2n(c1=O)CCO2
• InChI: InChI=1S/C9H8N2O2/c1-6-4-8-11(2-3-13-8)9(12)7(6)5-10/h4H,2-3H2,1H3
• InChIKey: GFTUKBARRAIMMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-5-oxo-2H,3H,5H-[1,3]oxazolo[3,2-a]pyridine-6-carbonitrile
• IUPAC Traditional name: 7-methyl-5-oxo-2H,3H-[1,3]oxazolo[3,2-a]pyridine-6-carbonitrile

Database IDs

• PubChem SID: 164254967
• PubChem CID: 907957

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.37304187
• LogD (pH = 7.4): 0.37304187
• Log P: 0.37304187
• Molar Refractivity: 56.3383 cm^3
• Polarizability: 17.155586 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds