3-chloro-5-ethyl-1,2,4-oxadiazole

• ChemBase ID: 309475
• Molecular Formular: C4H5ClN2O
• Molecular Mass: 132.5483
• Monoisotopic Mass: 132.00904047
• SMILES: n1c(noc1CC)Cl
• Canonical SMILES: CCc1nc(no1)Cl
• InChI: InChI=1S/C4H5ClN2O/c1-2-3-6-4(5)7-8-3/h2H2,1H3
• InChIKey: CMQGIGNDLDNZQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-ethyl-1,2,4-oxadiazole
• IUPAC Traditional name: 3-chloro-5-ethyl-1,2,4-oxadiazole
• Synonyms: 3-chloro-5-ethyl-1,2,4-oxadiazole

Database IDs

• CAS Number: 1256643-47-6
• MDL Number: MFCD18381923

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3834225
• LogD (pH = 7.4): 1.3834225
• Log P: 1.3834225
• Molar Refractivity: 31.2403 cm^3
• Polarizability: 11.216695 Å^3
• Polar Surface Area: 38.92 Å^2