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1620-77-5 molecular structure
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5-methylpyridine-2-carbonitrile

ChemBase ID: 54257
Molecular Formular: C7H6N2
Molecular Mass: 118.13594
Monoisotopic Mass: 118.0530982
SMILES and InChIs

SMILES:
c1(cnc(cc1)C#N)C
Canonical SMILES:
N#Cc1ccc(cn1)C
InChI:
InChI=1S/C7H6N2/c1-6-2-3-7(4-8)9-5-6/h2-3,5H,1H3
InChIKey:
LIEQVZZZYLHNRH-UHFFFAOYSA-N

Cite this record

CBID:54257 http://www.chembase.cn/molecule-54257.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methylpyridine-2-carbonitrile
IUPAC Traditional name
5-methylpyridine-2-carbonitrile
Synonyms
5-Methyl-pyridine-2-carbonitrile
2-Cyano-5-methylpyridine
5-Methylpyridine-2-carbonitrile
5-Methylpicolinonitrile
CAS Number
1620-77-5
MDL Number
MFCD06200830
PubChem SID
162059020
PubChem CID
74183

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 74183 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5109078  LogD (pH = 7.4) 1.5109409 
Log P 1.5109413  Molar Refractivity 34.2919 cm3
Polarizability 13.029449 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
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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