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

• ChemBase ID: 57563
• Molecular Formular: C5H5N3O
• Molecular Mass: 123.1127
• Monoisotopic Mass: 123.0432618
• SMILES: C(#N)Cc1nnc(o1)C
• Canonical SMILES: Cc1nnc(o1)CC#N
• InChI: InChI=1S/C5H5N3O/c1-4-7-8-5(9-4)2-3-6/h2H2,1H3
• InChIKey: OFZOFWLYCRPADL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 130781-63-4
• MDL Number: MFCD13188592
• PubChem SID: 162062326
• PubChem CID: 45791256

CALCULATED PROPERTIES

• Acid pKa: 10.242222
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8490156
• LogD (pH = 7.4): -0.8496312
• Log P: -0.84900767
• Molar Refractivity: 31.1884 cm^3
• Polarizability: 10.837559 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