N-(2,1,3-benzoxadiazol-4-yl)-2-chloroacetamide

• ChemBase ID: 27067
• Molecular Formular: C8H6ClN3O2
• Molecular Mass: 211.60514
• Monoisotopic Mass: 211.01485413
• SMILES: c12c(NC(=O)CCl)cccc1non2
• Canonical SMILES: ClCC(=O)Nc1cccc2c1non2
• InChI: InChI=1S/C8H6ClN3O2/c9-4-7(13)10-5-2-1-3-6-8(5)12-14-11-6/h1-3H,4H2,(H,10,13)
• InChIKey: YKBYPBBMQWHNOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-4-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-4-yl)-2-chloroacetamide
• Synonyms: N-2,1,3-Benzoxadiazol-4-yl-2-chloroacetamide

Database IDs

• MDL Number: MFCD08593591
• PubChem SID: 160990374
• PubChem CID: 16640625

CALCULATED PROPERTIES

• Acid pKa: 11.426713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0983222
• LogD (pH = 7.4): 1.0982839
• Log P: 1.0983226
• Molar Refractivity: 51.751 cm^3
• Polarizability: 19.746712 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