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850663-54-6 molecular structure
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4-chloro-5-nitro-1,2-dihydropyridin-2-one

ChemBase ID: 68964
Molecular Formular: C5H3ClN2O3
Molecular Mass: 174.54192
Monoisotopic Mass: 173.98321965
SMILES and InChIs

SMILES:
c1(=O)cc(c(c[nH]1)[N+](=O)[O-])Cl
Canonical SMILES:
[O-][N+](=O)c1c[nH]c(=O)cc1Cl
InChI:
InChI=1S/C5H3ClN2O3/c6-3-1-5(9)7-2-4(3)8(10)11/h1-2H,(H,7,9)
InChIKey:
VZBXTOUZMQUTIQ-UHFFFAOYSA-N

Cite this record

CBID:68964 http://www.chembase.cn/molecule-68964.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-5-nitro-1,2-dihydropyridin-2-one
IUPAC Traditional name
4-chloro-5-nitro-1H-pyridin-2-one
Synonyms
4-Chloro-5-nitropyridin-2(1H)-one
CAS Number
850663-54-6
MDL Number
MFCD11046303
PubChem SID
162034694
PubChem CID
42609067

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 42609067 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.411626  H Acceptors
H Donor LogD (pH = 5.5) 0.13887331 
LogD (pH = 7.4) -0.105973944  Log P 0.14355737 
Molar Refractivity 37.9759 cm3 Polarizability 13.950839 Å3
Polar Surface Area 72.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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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