3-chloro-N-hydroxy-2,2-dimethylpropanamide

• ChemBase ID: 122847
• Molecular Formular: C5H10ClNO2
• Molecular Mass: 151.5914
• Monoisotopic Mass: 151.04000625
• SMILES: C(C(=O)NO)(CCl)(C)C
• Canonical SMILES: ClCC(C(=O)NO)(C)C
• InChI: InChI=1S/C5H10ClNO2/c1-5(2,3-6)4(8)7-9/h9H,3H2,1-2H3,(H,7,8)
• InChIKey: LOBXXWMXAMOBAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-hydroxy-2,2-dimethylpropanamide
• IUPAC Traditional name: 3-chloro-N-hydroxy-2,2-dimethylpropanamide
• Synonyms: 3-chloro-N-hydroxy-2,2-dimethylpropanamide

Database IDs

• PubChem SID: 162217200
• PubChem CID: 3712764

CALCULATED PROPERTIES

• Acid pKa: 8.832446
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8396861
• LogD (pH = 7.4): 0.8242068
• Log P: 0.8398871
• Molar Refractivity: 34.7586 cm^3
• Polarizability: 13.712934 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true