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27036-90-4 molecular structure
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2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile

ChemBase ID: 40489
Molecular Formular: C7H8N2O
Molecular Mass: 136.15122
Monoisotopic Mass: 136.06366289
SMILES and InChIs

SMILES:
N1C(=C(CCC1=O)C#N)C
Canonical SMILES:
CC1=C(CCC(=O)N1)C#N
InChI:
InChI=1S/C7H8N2O/c1-5-6(4-8)2-3-7(10)9-5/h2-3H2,1H3,(H,9,10)
InChIKey:
JMOQBKDWJOUOAP-UHFFFAOYSA-N

Cite this record

CBID:40489 http://www.chembase.cn/molecule-40489.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
IUPAC Traditional name
2-methyl-6-oxo-4,5-dihydro-1H-pyridine-3-carbonitrile
Synonyms
2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
2-Methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile
CAS Number
27036-90-4
MDL Number
MFCD00974996
PubChem SID
162045252
PubChem CID
585865

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 585865 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.866216  H Acceptors
H Donor LogD (pH = 5.5) -0.3910528 
LogD (pH = 7.4) -0.39105412  Log P -0.3910528 
Molar Refractivity 37.7496 cm3 Polarizability 13.7253065 Å3
Polar Surface Area 52.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
201 - 203°C expand Show data source
222 - 224 °C expand Show data source
222-224°C expand Show data source
Hydrophobicity(logP)
-0.222 expand Show data source
Storage Warning
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
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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