N-(5-bromo-2-cyanopyridin-3-yl)-2,2-dimethylpropanamide

• ChemBase ID: 54446
• Molecular Formular: C11H12BrN3O
• Molecular Mass: 282.13648
• Monoisotopic Mass: 281.01637402
• SMILES: c1(cnc(c(c1)NC(=O)C(C)(C)C)C#N)Br
• Canonical SMILES: N#Cc1ncc(cc1NC(=O)C(C)(C)C)Br
• InChI: InChI=1S/C11H12BrN3O/c1-11(2,3)10(16)15-8-4-7(12)6-14-9(8)5-13/h4,6H,1-3H3,(H,15,16)
• InChIKey: BKMYOXVZGMRZGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromo-2-cyanopyridin-3-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(5-bromo-2-cyanopyridin-3-yl)-2,2-dimethylpropanamide
• Synonyms: N-(5-Bromo-2-cyanopyridin-3-yl)pivalamide; N-(5-Bromo-2-cyanopyridin-3-yl)pivalamide

Database IDs

• MDL Number: MFCD17171320
• PubChem SID: 162059209
• PubChem CID: 49761583

CALCULATED PROPERTIES

• Acid pKa: 11.419824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8035188
• LogD (pH = 7.4): 2.80348
• Log P: 2.8035192
• Molar Refractivity: 65.4389 cm^3
• Polarizability: 24.536783 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H12BrN3O

DETAILS

Sigma Aldrich - ADE000141

Other Notes
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