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

• ChemBase ID: 72186
• Molecular Formular: C3H3ClN2O
• Molecular Mass: 118.52172
• Monoisotopic Mass: 117.99339041
• SMILES: n1c(noc1C)Cl
• Canonical SMILES: Clc1noc(n1)C
• InChI: InChI=1S/C3H3ClN2O/c1-2-5-3(4)6-7-2/h1H3
• InChIKey: UBCHWZCUZUNNHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21364385
• PubChem SID: 162104242
• PubChem CID: 20690255

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.68288666
• LogD (pH = 7.4): 0.68288666
• Log P: 0.68288666
• Molar Refractivity: 26.6134 cm^3
• Polarizability: 9.419946 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT