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156072-86-5 molecular structure
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5-bromo-3-methylpyridine-2-carbonitrile

ChemBase ID: 90611
Molecular Formular: C7H5BrN2
Molecular Mass: 197.032
Monoisotopic Mass: 195.96361017
SMILES and InChIs

SMILES:
n1cc(cc(c1C#N)C)Br
Canonical SMILES:
N#Cc1ncc(cc1C)Br
InChI:
InChI=1S/C7H5BrN2/c1-5-2-6(8)4-10-7(5)3-9/h2,4H,1H3
InChIKey:
YPCLLVYLWXIIBW-UHFFFAOYSA-N

Cite this record

CBID:90611 http://www.chembase.cn/molecule-90611.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-3-methylpyridine-2-carbonitrile
IUPAC Traditional name
5-bromo-3-methylpyridine-2-carbonitrile
Synonyms
5-Bromo-2-cyano-3-methylpyridine
5-Bromo-3-methylpicolinonitrile
5-Bromo-3-methylpyridine-2-carbonitrile
5-Bromo-3-methylpicolinonitrile
CAS Number
156072-86-5
PubChem SID
162077401
PubChem CID
20775007

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2796931  LogD (pH = 7.4) 2.2796938 
Log P 2.2796938  Molar Refractivity 41.9147 cm3
Polarizability 15.898277 Å3 Polar Surface Area 36.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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