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56304-74-6 molecular structure
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2-oxo-6-(pyridin-2-yl)-1,2-dihydropyridine-3-carbonitrile

ChemBase ID: 43790
Molecular Formular: C11H7N3O
Molecular Mass: 197.19278
Monoisotopic Mass: 197.05891186
SMILES and InChIs

SMILES:
c1cccnc1c1[nH]c(=O)c(cc1)C#N
Canonical SMILES:
N#Cc1ccc([nH]c1=O)c1ccccn1
InChI:
InChI=1S/C11H7N3O/c12-7-8-4-5-10(14-11(8)15)9-3-1-2-6-13-9/h1-6H,(H,14,15)
InChIKey:
SYIROVGISVODAH-UHFFFAOYSA-N

Cite this record

CBID:43790 http://www.chembase.cn/molecule-43790.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-6-(pyridin-2-yl)-1,2-dihydropyridine-3-carbonitrile
IUPAC Traditional name
2-oxo-6-(pyridin-2-yl)-1H-pyridine-3-carbonitrile
Synonyms
2-oxo-6-(pyridin-2-yl)-1,2-dihydropyridine-3-carbonitrile
2-Oxo-6-(2-pyridinyl)-1,2-dihydro-3-pyridinecarbonitrile
CAS Number
56304-74-6
MDL Number
MFCD00833383
PubChem SID
162048553
PubChem CID
2747085

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2747085 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.740904  H Acceptors
H Donor LogD (pH = 5.5) 0.2583905 
LogD (pH = 7.4) -0.26991117  Log P 0.29480296 
Molar Refractivity 56.2531 cm3 Polarizability 20.393917 Å3
Polar Surface Area 65.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
245 - 247 °C expand Show data source
245-247°C expand Show data source
Hydrophobicity(logP)
0.193 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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