N-(2-chloro-6-cyanopyridin-3-yl)-2,2-dimethylpropanamide

• ChemBase ID: 32974
• Molecular Formular: C11H12ClN3O
• Molecular Mass: 237.68548
• Monoisotopic Mass: 237.0668897
• SMILES: c1c(nc(c(c1)NC(=O)C(C)(C)C)Cl)C#N
• Canonical SMILES: N#Cc1ccc(c(n1)Cl)NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H12ClN3O/c1-11(2,3)10(16)15-8-5-4-7(6-13)14-9(8)12/h4-5H,1-3H3,(H,15,16)
• InChIKey: SJCBNZGJDPGSLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-6-cyanopyridin-3-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(2-chloro-6-cyanopyridin-3-yl)-2,2-dimethylpropanamide
• Synonyms: N-(2-Chloro-6-cyanopyridin-3-yl)pivalamide; N-(2-Chloro-6-cyanopyridin-3-yl)pivalamide

Database IDs

• CAS Number: 1142191-90-9
• MDL Number: MFCD11857721
• PubChem SID: 160996281
• PubChem CID: 46736844

CALCULATED PROPERTIES

• Acid pKa: 11.611527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8589883
• LogD (pH = 7.4): 2.8589633
• Log P: 2.8589885
• Molar Refractivity: 63.6822 cm^3
• Polarizability: 23.652641 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): C11H12ClN3O

DETAILS

Sigma Aldrich - ADE000584

Other Notes
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