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

• ChemBase ID: 309259
• Molecular Formular: C5H5BrN2O
• Molecular Mass: 189.01
• Monoisotopic Mass: 187.95852479
• SMILES: n1c(onc1Br)C1CC1
• Canonical SMILES: Brc1noc(n1)C1CC1
• InChI: InChI=1S/C5H5BrN2O/c6-5-7-4(9-8-5)3-1-2-3/h3H,1-2H2
• InChIKey: SKWIAZWIYKVAIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 121562-08-1
• MDL Number: MFCD12827917

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6127356
• LogD (pH = 7.4): 1.6127356
• Log P: 1.6127356
• Molar Refractivity: 36.6115 cm^3
• Polarizability: 13.4102545 Å^3
• Polar Surface Area: 38.92 Å^2