2-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

• ChemBase ID: 117816
• Molecular Formular: C6H8ClN3O2
• Molecular Mass: 189.59962
• Monoisotopic Mass: 189.03050419
• SMILES: n1c(onc1C)CNC(=O)CCl
• Canonical SMILES: Cc1nc(on1)CNC(=O)CCl
• InChI: InChI=1S/C6H8ClN3O2/c1-4-9-6(12-10-4)3-8-5(11)2-7/h2-3H2,1H3,(H,8,11)
• InChIKey: DWGKKLGGAKRRFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• Synonyms: 2-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

Database IDs

• MDL Number: MFCD12778243
• PubChem SID: 162090065
• PubChem CID: 49657907

CALCULATED PROPERTIES

• Acid pKa: 9.407294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.058624644
• LogD (pH = 7.4): 0.05479172
• Log P: 0.05867379
• Molar Refractivity: 43.2959 cm^3
• Polarizability: 15.995285 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.037

Product Information

• Purity: 95+%