2-(5-methyl-1,2,4-oxadiazol-3-yl)acetonitrile

• ChemBase ID: 252669
• Molecular Formular: C5H5N3O
• Molecular Mass: 123.1127
• Monoisotopic Mass: 123.0432618
• SMILES: n1c(noc1C)CC#N
• Canonical SMILES: N#CCc1noc(n1)C
• InChI: InChI=1S/C5H5N3O/c1-4-7-5(2-3-6)8-9-4/h2H2,1H3
• InChIKey: WHRPQCILPFDUQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444480
• PubChem SID: 164308579
• PubChem CID: 14590472

CALCULATED PROPERTIES

• Acid pKa: 10.344745
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.33034295
• LogD (pH = 7.4): 0.32985714
• Log P: 0.33034915
• Molar Refractivity: 31.0626 cm^3
• Polarizability: 10.837554 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.815

Product Information

• Purity: 95%