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

• ChemBase ID: 307587
• Molecular Formular: C8H11ClN2O
• Molecular Mass: 186.63874
• Monoisotopic Mass: 186.05599066
• SMILES: n1c(onc1CCl)C1CCCC1
• Canonical SMILES: ClCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C8H11ClN2O/c9-5-7-10-8(12-11-7)6-3-1-2-4-6/h6H,1-5H2
• InChIKey: AIMLZTHNVMYLOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915925-39-2
• MDL Number: MFCD08691634

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6464958
• LogD (pH = 7.4): 2.6464958
• Log P: 2.6464958
• Molar Refractivity: 47.0936 cm^3
• Polarizability: 17.58374 Å^3
• Polar Surface Area: 38.92 Å^2