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

• ChemBase ID: 308615
• Molecular Formular: C6H8ClN3O2
• Molecular Mass: 189.59962
• Monoisotopic Mass: 189.03050419
• SMILES: c1(nc(no1)CCl)C(=O)N(C)C
• Canonical SMILES: ClCc1noc(n1)C(=O)N(C)C
• InChI: InChI=1S/C6H8ClN3O2/c1-10(2)6(11)5-8-4(3-7)9-12-5/h3H2,1-2H3
• InChIKey: KNJWLFRSGWXJFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1185320-35-7
• MDL Number: MFCD12827471

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5260518
• LogD (pH = 7.4): 0.5260518
• Log P: 0.5260518
• Molar Refractivity: 44.4007 cm^3
• Polarizability: 15.885074 Å^3
• Polar Surface Area: 59.23 Å^2