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

• ChemBase ID: 72129
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: n1c(noc1CC#N)c1c(C)cccc1
• Canonical SMILES: N#CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C11H9N3O/c1-8-4-2-3-5-9(8)11-13-10(6-7-12)15-14-11/h2-5H,6H2,1H3
• InChIKey: IVZIPKXZASMDLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06375939
• PubChem SID: 162037289
• PubChem CID: 2463139

CALCULATED PROPERTIES

• Acid pKa: 9.9105835
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6734788
• LogD (pH = 7.4): 2.67216
• Log P: 2.6734958
• Molar Refractivity: 66.8905 cm^3
• Polarizability: 21.002068 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 1.213

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%