N-(2-chloroacetyl)-2,2-dimethylpropanamide

• ChemBase ID: 231673
• Molecular Formular: C7H12ClNO2
• Molecular Mass: 177.62868
• Monoisotopic Mass: 177.05565631
• SMILES: C(=O)(NC(=O)CCl)C(C)(C)C
• Canonical SMILES: ClCC(=O)NC(=O)C(C)(C)C
• InChI: InChI=1S/C7H12ClNO2/c1-7(2,3)6(11)9-5(10)4-8/h4H2,1-3H3,(H,9,10,11)
• InChIKey: NPEULSUFHLRUKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloroacetyl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(2-chloroacetyl)-2,2-dimethylpropanamide
• Synonyms: 2-Chloro-N-(2,2-dimethyl-propionyl)-acetamide

Database IDs

• MDL Number: MFCD04606697
• PubChem SID: 164287583
• PubChem CID: 2435401

CALCULATED PROPERTIES

• Acid pKa: 10.489373
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2951958
• LogD (pH = 7.4): 1.2948508
• Log P: 1.2952002
• Molar Refractivity: 42.4874 cm^3
• Polarizability: 16.81449 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.562

Product Information

• Purity: 95%