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

• ChemBase ID: 15190
• Molecular Formular: C5H6ClN3O2
• Molecular Mass: 175.57304
• Monoisotopic Mass: 175.01485413
• SMILES: c1(c(non1)C)NC(=O)CCl
• Canonical SMILES: Cc1nonc1NC(=O)CCl
• InChI: InChI=1S/C5H6ClN3O2/c1-3-5(9-11-8-3)7-4(10)2-6/h2H2,1H3,(H,7,9,10)
• InChIKey: HOLLAOQBCMMFQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00461056
• PubChem SID: 160978497
• PubChem CID: 3124556

CALCULATED PROPERTIES

• Acid pKa: 10.524256
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.062969066
• LogD (pH = 7.4): 0.062663116
• Log P: 0.06297297
• Molar Refractivity: 40.9498 cm^3
• Polarizability: 14.197881 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false