N-(2-chloro-4-cyano-6-iodopyridin-3-yl)-2,2-dimethylpropanamide

• ChemBase ID: 65619
• Molecular Formular: C11H11ClIN3O
• Molecular Mass: 363.58201
• Monoisotopic Mass: 362.96353767
• SMILES: c1c(nc(c(c1C#N)NC(=O)C(C)(C)C)Cl)I
• Canonical SMILES: N#Cc1cc(I)nc(c1NC(=O)C(C)(C)C)Cl
• InChI: InChI=1S/C11H11ClIN3O/c1-11(2,3)10(17)16-8-6(5-14)4-7(13)15-9(8)12/h4H,1-3H3,(H,16,17)
• InChIKey: KOKBLLPPULBISC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-4-cyano-6-iodopyridin-3-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(2-chloro-4-cyano-6-iodopyridin-3-yl)-2,2-dimethylpropanamide
• Synonyms: N-(2-Chloro-4-cyano-6-iodopyridin-3-yl)pivalamide

Database IDs

• MDL Number: MFCD20487097
• PubChem SID: 162031358
• PubChem CID: 71299117

CALCULATED PROPERTIES

• Acid pKa: 10.792037
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4346683
• LogD (pH = 7.4): 3.434503
• Log P: 3.4346702
• Molar Refractivity: 77.1248 cm^3
• Polarizability: 29.010654 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