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

• ChemBase ID: 308724
• Molecular Formular: C4H4ClN3O2
• Molecular Mass: 161.54646
• Monoisotopic Mass: 160.99920406
• SMILES: c1(nc(on1)CCl)C(=O)N
• Canonical SMILES: ClCc1onc(n1)C(=O)N
• InChI: InChI=1S/C4H4ClN3O2/c5-1-2-7-4(3(6)9)8-10-2/h1H2,(H2,6,9)
• InChIKey: VCIBOISGTFEYJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 34879-29-3
• MDL Number: MFCD12198474

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.05487804
• LogD (pH = 7.4): 0.05487345
• Log P: 0.0548781
• Molar Refractivity: 34.6073 cm^3
• Polarizability: 12.306999 Å^3
• Polar Surface Area: 82.01 Å^2