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

• ChemBase ID: 44868
• Molecular Formular: C11H12BrN3O
• Molecular Mass: 282.13648
• Monoisotopic Mass: 281.01637402
• SMILES: c1(cnc(c(c1)NC(=O)C(C)(C)C)Br)C#N
• Canonical SMILES: N#Cc1cnc(c(c1)NC(=O)C(C)(C)C)Br
• InChI: InChI=1S/C11H12BrN3O/c1-11(2,3)10(16)15-8-4-7(5-13)6-14-9(8)12/h4,6H,1-3H3,(H,15,16)
• InChIKey: VYIPWTXWXNXZOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1171920-02-7
• MDL Number: MFCD12401650
• PubChem SID: 162049631
• PubChem CID: 46737851

CALCULATED PROPERTIES

• Acid pKa: 11.573941
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6231906
• LogD (pH = 7.4): 2.6231635
• Log P: 2.623191
• Molar Refractivity: 66.6531 cm^3
• Polarizability: 24.584702 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 - ADE000656

Other Notes
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