N-{2-chloro-6-[(hydroxyimino)methyl]pyridin-3-yl}-2,2-dimethylpropanamide

• ChemBase ID: 32971
• Molecular Formular: C11H14ClN3O2
• Molecular Mass: 255.70076
• Monoisotopic Mass: 255.07745438
• SMILES: c1c(nc(c(c1)NC(=O)C(C)(C)C)Cl)/C=N/O
• Canonical SMILES: O/N=C/c1ccc(c(n1)Cl)NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H14ClN3O2/c1-11(2,3)10(16)15-8-5-4-7(6-13-17)14-9(8)12/h4-6,17H,1-3H3,(H,15,16)/b13-6+
• InChIKey: AMTBFOGWMWANQE-AWNIVKPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-chloro-6-[(hydroxyimino)methyl]pyridin-3-yl}-2,2-dimethylpropanamide; N-{2-chloro-6-[(1E)-(hydroxyimino)methyl]pyridin-3-yl}-2,2-dimethylpropanamide
• IUPAC Traditional name: N-{2-chloro-6-[(hydroxyimino)methyl]pyridin-3-yl}-2,2-dimethylpropanamide; N-{2-chloro-6-[(1E)-(hydroxyimino)methyl]pyridin-3-yl}-2,2-dimethylpropanamide
• Synonyms: N-(2-Chloro-6-((hydroxyimino)methyl)pyridin-3-yl)pivalamide; N-(2-Chloro-6-((hydroxyimino)methyl)pyridin-3-yl)-pivalamide; N-(2-Chloro-6-((hydroxyimino)methyl)pyridin-3-yl)pivalamide

Database IDs

• CAS Number: 1142191-88-5
• MDL Number: MFCD11857718
• PubChem SID: 160996278
• PubChem CID: 46736841

CALCULATED PROPERTIES

• Acid pKa: 8.036333
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0123045
• LogD (pH = 7.4): 2.9237175
• Log P: 3.0135672
• Molar Refractivity: 68.3531 cm^3
• Polarizability: 25.091263 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H14ClN3O2

DETAILS

Sigma Aldrich - ADE000581

Other Notes
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