2-propyl-1,3,4-oxadiazole

• ChemBase ID: 287836
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: CCCc1nnco1
• Canonical SMILES: CCCc1nnco1
• InChI: InChI=1S/C5H8N2O/c1-2-3-5-7-6-4-8-5/h4H,2-3H2,1H3
• InChIKey: BFSHXTRKRLOBPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyl-1,3,4-oxadiazole
• IUPAC Traditional name: 2-propyl-1,3,4-oxadiazole
• Synonyms: 2-Propyl-1,3,4-oxadiazole

Database IDs

• CAS Number: 13148-62-4
• MDL Number: MFCD16877052
• PubChem SID: 180673367
• PubChem CID: 21443923

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.22285472
• LogD (pH = 7.4): 0.22285478
• Log P: 0.22285478
• Molar Refractivity: 30.6522 cm^3
• Polarizability: 10.924445 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%