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76053-36-6 molecular structure
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2-oxo-5-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carbonitrile

ChemBase ID: 41848
Molecular Formular: C13H7F3N2O
Molecular Mass: 264.2026896
Monoisotopic Mass: 264.05104751
SMILES and InChIs

SMILES:
c1(cc(c[nH]c1=O)c1cc(ccc1)C(F)(F)F)C#N
Canonical SMILES:
N#Cc1cc(c[nH]c1=O)c1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C13H7F3N2O/c14-13(15,16)11-3-1-2-8(5-11)10-4-9(6-17)12(19)18-7-10/h1-5,7H,(H,18,19)
InChIKey:
AOABLFTVNRQPOX-UHFFFAOYSA-N

Cite this record

CBID:41848 http://www.chembase.cn/molecule-41848.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-5-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carbonitrile
IUPAC Traditional name
2-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile
Synonyms
2-Oxo-5-[3-(trifluoromethyl)phenyl]-1,2-dihydro-3-pyridinecarbonitrile
3-Cyano-5-[(trifluoromethyl)phenyl]-2(1H)-pyridone 97%
CAS Number
76053-36-6
MDL Number
MFCD00232370
PubChem SID
162046611
PubChem CID
2775913

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2775913 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 2.2174747  LogD (pH = 7.4) 1.961808 
Log P 2.2224677  Molar Refractivity 63.4496 cm3
Polarizability 22.441504 Å3 Polar Surface Area 52.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 7.383698  H Acceptors
H Donor

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
234 - 237 °C expand Show data source
234-237°C expand Show data source
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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