3-bromo-5-cyclobutyl-1,2,4-oxadiazole

• ChemBase ID: 72199
• Molecular Formular: C6H7BrN2O
• Molecular Mass: 203.03658
• Monoisotopic Mass: 201.97417485
• SMILES: C1(c2onc(n2)Br)CCC1
• Canonical SMILES: Brc1noc(n1)C1CCC1
• InChI: InChI=1S/C6H7BrN2O/c7-6-8-5(10-9-6)4-2-1-3-4/h4H,1-3H2
• InChIKey: BSTMGFYKJQTKSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-cyclobutyl-1,2,4-oxadiazole
• IUPAC Traditional name: 3-bromo-5-cyclobutyl-1,2,4-oxadiazole
• Synonyms: 3-Bromo-5-cyclobutyl-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD21364386
• PubChem SID: 162104267
• PubChem CID: 71300025

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0573044
• LogD (pH = 7.4): 2.0573044
• Log P: 2.0573044
• Molar Refractivity: 41.2125 cm^3
• Polarizability: 15.185584 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT