3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole

• ChemBase ID: 240556
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: n1c(onc1CCl)C1CCCCC1
• Canonical SMILES: ClCc1noc(n1)C1CCCCC1
• InChI: InChI=1S/C9H13ClN2O/c10-6-8-11-9(13-12-8)7-4-2-1-3-5-7/h7H,1-6H2
• InChIKey: NIMUCISAHGYZIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10690696
• PubChem SID: 164296466
• PubChem CID: 18332312

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.066735
• LogD (pH = 7.4): 3.066735
• Log P: 3.066735
• Molar Refractivity: 51.6946 cm^3
• Polarizability: 19.406826 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.446

Product Information

• Purity: 95%