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

• ChemBase ID: 60395
• Molecular Formular: C5H5N3O
• Molecular Mass: 123.1127
• Monoisotopic Mass: 123.0432618
• SMILES: n1c(onc1C)CC#N
• Canonical SMILES: Cc1nc(on1)CC#N
• InChI: InChI=1S/C5H5N3O/c1-4-7-5(2-3-6)9-8-4/h2H2,1H3
• InChIKey: VASMWVCYNGXIJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16874897
• PubChem SID: 162026136
• PubChem CID: 54587860

CALCULATED PROPERTIES

• Acid pKa: 9.958633
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.33033407
• LogD (pH = 7.4): 0.32915312
• Log P: 0.33034915
• Molar Refractivity: 31.0626 cm^3
• Polarizability: 10.837191 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false