2-[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]acetonitrile

• ChemBase ID: 122401
• Molecular Formular: C11H7N3O3
• Molecular Mass: 229.19158
• Monoisotopic Mass: 229.0487411
• SMILES: n1c(noc1CC#N)c1cc2c(OCO2)cc1
• Canonical SMILES: N#CCc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H7N3O3/c12-4-3-10-13-11(14-17-10)7-1-2-8-9(5-7)16-6-15-8/h1-2,5H,3,6H2
• InChIKey: CFNWRKAXKRJKSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]acetonitrile
• IUPAC Traditional name: 2-[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]acetonitrile
• Synonyms: 2-(3-(benzo[d][1,3]dioxol-5-yl)-1,2,4-oxadiazol-5-yl)acetonitrile

Database IDs

• PubChem SID: 162216754
• PubChem CID: 16394915

CALCULATED PROPERTIES

• Acid pKa: 9.910565
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8607706
• LogD (pH = 7.4): 1.8594517
• Log P: 1.8607874
• Molar Refractivity: 67.6162 cm^3
• Polarizability: 21.772133 Å^3
• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true