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43083-13-2 molecular structure
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2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonitrile

ChemBase ID: 42567
Molecular Formular: C12H8N2O
Molecular Mass: 196.20472
Monoisotopic Mass: 196.06366289
SMILES and InChIs

SMILES:
c1c([nH]c(=O)c(c1)C#N)c1ccccc1
Canonical SMILES:
N#Cc1ccc([nH]c1=O)c1ccccc1
InChI:
InChI=1S/C12H8N2O/c13-8-10-6-7-11(14-12(10)15)9-4-2-1-3-5-9/h1-7H,(H,14,15)
InChIKey:
KTUZHAVCKLQHCN-UHFFFAOYSA-N

Cite this record

CBID:42567 http://www.chembase.cn/molecule-42567.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonitrile
IUPAC Traditional name
2-oxo-6-phenyl-1H-pyridine-3-carbonitrile
Synonyms
2-Oxo-6-phenyl-1,2-dihydro-3-pyridinecarbonitrile
2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonitrile
CAS Number
43083-13-2
MDL Number
MFCD00202791
PubChem SID
162047330
PubChem CID
260511

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.0458593  H Acceptors
H Donor LogD (pH = 5.5) 1.1158472 
LogD (pH = 7.4) 0.7129789  Log P 1.1266251 
Molar Refractivity 58.782 cm3 Polarizability 21.283844 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
297 - 299°C expand Show data source
353 - 355 °C expand Show data source
353-355°C expand Show data source
Partition Coefficient
1.984 expand Show data source
Hydrophobicity(logP)
1.414 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
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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