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20577-27-9 molecular structure
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2-oxo-1,2-dihydropyridine-3-carbonitrile

ChemBase ID: 78982
Molecular Formular: C6H4N2O
Molecular Mass: 120.10876
Monoisotopic Mass: 120.03236276
SMILES and InChIs

SMILES:
N#Cc1ccc[nH]c1=O
Canonical SMILES:
O=c1c(ccc[nH]1)C#N
InChI:
InChI=1S/C6H4N2O/c7-4-5-2-1-3-8-6(5)9/h1-3H,(H,8,9)
InChIKey:
DYUMBFTYRJMAFK-UHFFFAOYSA-N

Cite this record

CBID:78982 http://www.chembase.cn/molecule-78982.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-1,2-dihydropyridine-3-carbonitrile
IUPAC Traditional name
2-oxo-1H-pyridine-3-carbonitrile
Synonyms
3-Cyanopyridin-2(1H)-one
1,2-Dihydro-2-oxopyridine-3-carbonitrile 98%
3-Cyano-2-hydroxypyridine
2-oxo-1,2-dihydropyridine-3-carbonitrile
CAS Number
20577-27-9
MDL Number
MFCD00661865
PubChem SID
162043745
PubChem CID
577543

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 577543 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.534884  H Acceptors
H Donor LogD (pH = 5.5) -0.17481205 
LogD (pH = 7.4) -0.37521678  Log P -0.17127948 
Molar Refractivity 33.0989 cm3 Polarizability 11.646845 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
227 - 229°C expand Show data source
Hydrophobicity(logP)
-0.684 expand Show data source
Storage Warning
Irritant/Keep Cold 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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