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22353-38-4 molecular structure
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3-chloro-5-nitro-1,2-dihydropyridin-2-one

ChemBase ID: 294383
Molecular Formular: C5H3ClN2O3
Molecular Mass: 174.54192
Monoisotopic Mass: 173.98321965
SMILES and InChIs

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

Cite this record

CBID:294383 http://www.chembase.cn/molecule-294383.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-5-nitro-1,2-dihydropyridin-2-one
IUPAC Traditional name
3-chloro-5-nitro-1H-pyridin-2-one
Synonyms
3-Chloro-2-hydroxy-5-nitropyridine
CAS Number
22353-38-4
MDL Number
MFCD06656618
PubChem SID
180679914
PubChem CID
336289

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD85659 Please log in.
Data Source Data ID
PubChem 336289 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.191522  H Acceptors
H Donor LogD (pH = 5.5) 0.28800565 
LogD (pH = 7.4) -0.048450746  Log P 0.2957466 
Molar Refractivity 38.051 cm3 Polarizability 13.953009 Å3
Polar Surface Area 72.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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