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

• ChemBase ID: 275492
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: n1c(noc1Cl)C1CC1
• Canonical SMILES: Clc1onc(n1)C1CC1
• InChI: InChI=1S/C5H5ClN2O/c6-5-7-4(8-9-5)3-1-2-3/h3H,1-2H2
• InChIKey: AKPDCLPMFJYLLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16807843
• PubChem SID: 164331402
• PubChem CID: 53621881

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9398645
• LogD (pH = 7.4): 1.9398645
• Log P: 1.9398645
• Molar Refractivity: 33.7236 cm^3
• Polarizability: 12.34643 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.94

Product Information

• Purity: 95%