5-methyl-1,2,3-oxadiazole-4-carbonyl chloride

• ChemBase ID: 90982
• Molecular Formular: C4H3ClN2O2
• Molecular Mass: 146.53182
• Monoisotopic Mass: 145.98830503
• SMILES: n1nc(c(o1)C)C(=O)Cl
• Canonical SMILES: Cc1onnc1C(=O)Cl
• InChI: InChI=1S/C4H3ClN2O2/c1-2-3(4(5)8)6-7-9-2/h1H3
• InChIKey: WBQAFCSENHHIKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,2,3-oxadiazole-4-carbonyl chloride
• IUPAC Traditional name: 5-methyl-1,2,3-oxadiazole-4-carbonyl chloride
• Synonyms: 5-Methyl-1,2,3-oxadiazole-4-carbonyl chloride 95%

Database IDs

• MDL Number: MFCD08235239
• PubChem SID: 162077686
• PubChem CID: 26967351

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.73323953
• LogD (pH = 7.4): 0.7332396
• Log P: 0.7332396
• Molar Refractivity: 31.7494 cm^3
• Polarizability: 11.267413 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true