5-(1-chloroethyl)-3-methyl-1,2,4-oxadiazole

• ChemBase ID: 253952
• Molecular Formular: C5H7ClN2O
• Molecular Mass: 146.57488
• Monoisotopic Mass: 146.02469053
• SMILES: n1c(onc1C)C(Cl)C
• Canonical SMILES: Cc1noc(n1)C(Cl)C
• InChI: InChI=1S/C5H7ClN2O/c1-3(6)5-7-4(2)8-9-5/h3H,1-2H3
• InChIKey: KIENAMKWOOZFOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-chloroethyl)-3-methyl-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(1-chloroethyl)-3-methyl-1,2,4-oxadiazole
• Synonyms: 5-(1-chloroethyl)-3-methyl-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD09403607
• PubChem SID: 164309862
• PubChem CID: 12941959

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.615316
• LogD (pH = 7.4): 1.615316
• Log P: 1.615316
• Molar Refractivity: 34.9863 cm^3
• Polarizability: 12.838633 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.854

Product Information

• Purity: 95%