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7584-05-6 molecular structure
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3-methylpyridine-4-carbonitrile

ChemBase ID: 180167
Molecular Formular: C7H6N2
Molecular Mass: 118.13594
Monoisotopic Mass: 118.0530982
SMILES and InChIs

SMILES:
N#Cc1c(cncc1)C
Canonical SMILES:
N#Cc1ccncc1C
InChI:
InChI=1S/C7H6N2/c1-6-5-9-3-2-7(6)4-8/h2-3,5H,1H3
InChIKey:
SFNWPKSTEHBXSY-UHFFFAOYSA-N

Cite this record

CBID:180167 http://www.chembase.cn/molecule-180167.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylpyridine-4-carbonitrile
IUPAC Traditional name
3-methylpyridine-4-carbonitrile
Synonyms
3-Methyl-4-pyridinecarbonitrile
CAS Number
7584-05-6
PubChem SID
164236077
PubChem CID
82063

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Chemik CHH00177 external link Add to cart
PubChem 82063 external link
Data Source Data ID Price
Chemik
CHH00177 external link Add to cart Please log in.
Data Source Data ID
PubChem 82063 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1250612  LogD (pH = 7.4) 1.1250906 
Log P 1.125091  Molar Refractivity 34.6639 cm3
Polarizability 13.024426 Å3 Polar Surface Area 36.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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