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1171920-02-7 molecular structure
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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 and InChIs

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

Cite this record

CBID:44868 http://www.chembase.cn/molecule-44868.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
1171920-02-7
MDL Number
MFCD12401650
PubChem SID
162049631
PubChem CID
46737851

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46737851 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.573941  H Acceptors
H Donor LogD (pH = 5.5) 2.6231906 
LogD (pH = 7.4) 2.6231635  Log P 2.623191 
Molar Refractivity 66.6531 cm3 Polarizability 24.584702 Å3
Polar Surface Area 65.78 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)
C11H12BrN3O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000656 external link
Other Notes
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Legal Information
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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