2-(1,3,4-oxadiazol-2-yloxy)acetonitrile

• ChemBase ID: 86161
• Molecular Formular: C4H3N3O2
• Molecular Mass: 125.08552
• Monoisotopic Mass: 125.02252635
• SMILES: n1c(ocn1)OCC#N
• Canonical SMILES: C(C#N)Oc1nnco1
• InChI: InChI=1S/C4H3N3O2/c5-1-2-8-4-7-6-3-9-4/h3H,2H2
• InChIKey: BPPGYBAWLCOZTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01571106
• PubChem SID: 162073277
• PubChem CID: 7009289

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9828035
• LogD (pH = 7.4): -0.9828035
• Log P: -0.9828035
• Molar Refractivity: 27.984 cm^3
• Polarizability: 9.884163 Å^3
• Polar Surface Area: 71.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true