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1142191-88-5 molecular structure
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N-{2-chloro-6-[(hydroxyimino)methyl]pyridin-3-yl}-2,2-dimethylpropanamide

ChemBase ID: 32971
Molecular Formular: C11H14ClN3O2
Molecular Mass: 255.70076
Monoisotopic Mass: 255.07745438
SMILES and InChIs

SMILES:
c1c(nc(c(c1)NC(=O)C(C)(C)C)Cl)/C=N/O
Canonical SMILES:
O/N=C/c1ccc(c(n1)Cl)NC(=O)C(C)(C)C
InChI:
InChI=1S/C11H14ClN3O2/c1-11(2,3)10(16)15-8-5-4-7(6-13-17)14-9(8)12/h4-6,17H,1-3H3,(H,15,16)/b13-6+
InChIKey:
AMTBFOGWMWANQE-AWNIVKPZSA-N

Cite this record

CBID:32971 http://www.chembase.cn/molecule-32971.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{2-chloro-6-[(hydroxyimino)methyl]pyridin-3-yl}-2,2-dimethylpropanamide
N-{2-chloro-6-[(1E)-(hydroxyimino)methyl]pyridin-3-yl}-2,2-dimethylpropanamide
IUPAC Traditional name
N-{2-chloro-6-[(hydroxyimino)methyl]pyridin-3-yl}-2,2-dimethylpropanamide
N-{2-chloro-6-[(1E)-(hydroxyimino)methyl]pyridin-3-yl}-2,2-dimethylpropanamide
Synonyms
N-(2-Chloro-6-((hydroxyimino)methyl)pyridin-3-yl)pivalamide
N-(2-Chloro-6-((hydroxyimino)methyl)pyridin-3-yl)-pivalamide
N-(2-Chloro-6-((hydroxyimino)methyl)pyridin-3-yl)pivalamide
CAS Number
1142191-88-5
MDL Number
MFCD11857718
PubChem SID
160996278
PubChem CID
46736841

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46736841 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.036333  H Acceptors
H Donor LogD (pH = 5.5) 3.0123045 
LogD (pH = 7.4) 2.9237175  Log P 3.0135672 
Molar Refractivity 68.3531 cm3 Polarizability 25.091263 Å3
Polar Surface Area 74.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C11H14ClN3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000581 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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