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

• ChemBase ID: 122402
• Molecular Formular: C11H9N3O2
• Molecular Mass: 215.20806
• Monoisotopic Mass: 215.06947654
• SMILES: n1c(noc1CC#N)c1ccc(cc1)OC
• Canonical SMILES: N#CCc1onc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C11H9N3O2/c1-15-9-4-2-8(3-5-9)11-13-10(6-7-12)16-14-11/h2-5H,6H2,1H3
• InChIKey: WDNMZLITZQWWRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
• IUPAC Traditional name: 2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
• Synonyms: 2-(3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl)acetonitrile

Database IDs

• PubChem SID: 162216755
• PubChem CID: 16394916

CALCULATED PROPERTIES

• Acid pKa: 9.912447
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9775878
• LogD (pH = 7.4): 1.9762746
• Log P: 1.9776046
• Molar Refractivity: 68.3125 cm^3
• Polarizability: 21.771488 Å^3
• Polar Surface Area: 71.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true