5-(chloromethyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 308863
• Molecular Formular: C5H6ClN3O2
• Molecular Mass: 175.57304
• Monoisotopic Mass: 175.01485413
• SMILES: c1(nc(on1)CCl)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CCl
• InChI: InChI=1S/C5H6ClN3O2/c1-7-5(10)4-8-3(2-6)11-9-4/h2H2,1H3,(H,7,10)
• InChIKey: WUWBDOPJHVZPAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 5-(chloromethyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-(chloromethyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide

Database IDs

• CAS Number: 1158736-05-0
• MDL Number: MFCD12198497

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29046494
• LogD (pH = 7.4): 0.29046267
• Log P: 0.29046497
• Molar Refractivity: 39.504 cm^3
• Polarizability: 14.090841 Å^3
• Polar Surface Area: 68.02 Å^2