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35982-98-0 molecular structure
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5-(4-chlorophenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

ChemBase ID: 41345
Molecular Formular: C12H7ClN2O
Molecular Mass: 230.64978
Monoisotopic Mass: 230.02469053
SMILES and InChIs

SMILES:
c1(c(=O)[nH]cc(c1)c1ccc(cc1)Cl)C#N
Canonical SMILES:
N#Cc1cc(c[nH]c1=O)c1ccc(cc1)Cl
InChI:
InChI=1S/C12H7ClN2O/c13-11-3-1-8(2-4-11)10-5-9(6-14)12(16)15-7-10/h1-5,7H,(H,15,16)
InChIKey:
ZZPSWSVVNQNXJE-UHFFFAOYSA-N

Cite this record

CBID:41345 http://www.chembase.cn/molecule-41345.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-chlorophenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
IUPAC Traditional name
5-(4-chlorophenyl)-2-oxo-1H-pyridine-3-carbonitrile
Synonyms
5-(4-Chlorophenyl)-2-oxo-1,2-dihydro-3-pyridinecarbonitrile
CAS Number
35982-98-0
MDL Number
MFCD00231524
PubChem SID
162046108
PubChem CID
2763910

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763910 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.383877  H Acceptors
H Donor LogD (pH = 5.5) 1.9436729 
LogD (pH = 7.4) 1.6880763  Log P 1.9486638 
Molar Refractivity 62.2807 cm3 Polarizability 23.160784 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
281 - 284 °C expand Show data source
281-284°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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