N-{2-bromo-5-[(hydroxyimino)methyl]pyridin-3-yl}-2,2-dimethylpropanamide

• ChemBase ID: 33015
• Molecular Formular: C11H14BrN3O2
• Molecular Mass: 300.15176
• Monoisotopic Mass: 299.0269387
• SMILES: c1(cnc(c(c1)NC(=O)C(C)(C)C)Br)/C=N/O
• Canonical SMILES: O/N=C/c1cnc(c(c1)NC(=O)C(C)(C)C)Br
• InChI: InChI=1S/C11H14BrN3O2/c1-11(2,3)10(16)15-8-4-7(6-14-17)5-13-9(8)12/h4-6,17H,1-3H3,(H,15,16)/b14-6+
• InChIKey: IXPCJOHCTBBFPK-MKMNVTDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-bromo-5-[(hydroxyimino)methyl]pyridin-3-yl}-2,2-dimethylpropanamide; N-{2-bromo-5-[(1E)-(hydroxyimino)methyl]pyridin-3-yl}-2,2-dimethylpropanamide
• IUPAC Traditional name: N-{2-bromo-5-[(hydroxyimino)methyl]pyridin-3-yl}-2,2-dimethylpropanamide; N-{2-bromo-5-[(1E)-(hydroxyimino)methyl]pyridin-3-yl}-2,2-dimethylpropanamide
• Synonyms: N-(2-Bromo-5-((hydroxyimino)methyl)pyridin-3-yl)pivalamide; N-(2-Bromo-5-((hydroxyimino)methyl)pyridin-3-yl)-pivalamide; N-(2-Bromo-5-((hydroxyimino)methyl)pyridin-3-yl)pivalamide

Database IDs

• MDL Number: MFCD12026765
• PubChem SID: 160996322
• PubChem CID: 46736881

CALCULATED PROPERTIES

• Acid pKa: 9.143863
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4889417
• LogD (pH = 7.4): 2.4813464
• Log P: 2.4890769
• Molar Refractivity: 71.3372 cm^3
• Polarizability: 26.042273 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): C11H14BrN3O2

DETAILS

Sigma Aldrich - ADE000627

Other Notes
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