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

• ChemBase ID: 242619
• Molecular Formular: C8H11ClN2O
• Molecular Mass: 186.63874
• Monoisotopic Mass: 186.05599066
• SMILES: n1c(noc1CCl)C1CCCC1
• Canonical SMILES: ClCc1onc(n1)C1CCCC1
• InChI: InChI=1S/C8H11ClN2O/c9-5-7-10-8(11-12-7)6-3-1-2-4-6/h6H,1-5H2
• InChIKey: SEEFYWJCIAOHGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12807701
• PubChem SID: 164298529
• PubChem CID: 14834350

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: 17.583544 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.887

Product Information

• Purity: 95%