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

• ChemBase ID: 237075
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: n1c(noc1CC#N)c1ccc(cc1)C
• Canonical SMILES: N#CCc1onc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C11H9N3O/c1-8-2-4-9(5-3-8)11-13-10(6-7-12)15-14-11/h2-5H,6H2,1H3
• InChIKey: TVZDQYNVPUMYIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 58599-00-1
• MDL Number: MFCD06655061
• PubChem SID: 164292985
• PubChem CID: 3858087

CALCULATED PROPERTIES

• Acid pKa: 9.911927
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6734788
• LogD (pH = 7.4): 2.672164
• Log P: 2.6734958
• Molar Refractivity: 66.8905 cm^3
• Polarizability: 21.00097 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 1.513

Product Information

• Purity: 95%