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

• ChemBase ID: 84258
• Molecular Formular: C10H7Cl2N3O2
• Molecular Mass: 272.08748
• Monoisotopic Mass: 270.99153184
• SMILES: n1c(c(no1)c1ccc(cc1)Cl)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nonc1c1ccc(cc1)Cl
• InChI: InChI=1S/C10H7Cl2N3O2/c11-5-8(16)13-10-9(14-17-15-10)6-1-3-7(12)4-2-6/h1-4H,5H2,(H,13,15,16)
• InChIKey: QRTSTZNFPMTKAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]acetamide
• Synonyms: N1-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD00106417
• PubChem SID: 162071374
• PubChem CID: 2781755

CALCULATED PROPERTIES

• Acid pKa: 10.417997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5687182
• LogD (pH = 7.4): 2.5683274
• Log P: 2.5687232
• Molar Refractivity: 65.9273 cm^3
• Polarizability: 25.07468 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true