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

• ChemBase ID: 72174
• Molecular Formular: C7H9ClN2O
• Molecular Mass: 172.61216
• Monoisotopic Mass: 172.0403406
• SMILES: n1c(onc1CCl)C1CCC1
• Canonical SMILES: ClCc1noc(n1)C1CCC1
• InChI: InChI=1S/C7H9ClN2O/c8-4-6-9-7(11-10-6)5-2-1-3-5/h5H,1-4H2
• InChIKey: OHNJTQRSUDKTKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00728735
• PubChem SID: 162037310
• PubChem CID: 4068114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2262566
• LogD (pH = 7.4): 2.2262566
• Log P: 2.2262566
• Molar Refractivity: 42.4926 cm^3
• Polarizability: 15.7649145 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive; IRRITANT