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68159-07-9 molecular structure
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1-(3-chloro-5-nitro-1H-indazol-1-yl)ethan-1-one

ChemBase ID: 45118
Molecular Formular: C9H6ClN3O3
Molecular Mass: 239.61524
Monoisotopic Mass: 239.00976875
SMILES and InChIs

SMILES:
n1(nc(c2c1ccc([N+](=O)[O-])c2)Cl)C(=O)C
Canonical SMILES:
[O-][N+](=O)c1ccc2c(c1)c(Cl)nn2C(=O)C
InChI:
InChI=1S/C9H6ClN3O3/c1-5(14)12-8-3-2-6(13(15)16)4-7(8)9(10)11-12/h2-4H,1H3
InChIKey:
DEEUMCDEYWSONU-UHFFFAOYSA-N

Cite this record

CBID:45118 http://www.chembase.cn/molecule-45118.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-chloro-5-nitro-1H-indazol-1-yl)ethan-1-one
IUPAC Traditional name
1-(3-chloro-5-nitroindazol-1-yl)ethanone
Synonyms
1-(3-Chloro-5-nitro-1H-indazol-1-yl)-1-ethanone
1-(3-chloro-5-nitro-1H-indazol-1-yl)ethan-1-one
CAS Number
68159-07-9
MDL Number
MFCD00099555
PubChem SID
162049881
PubChem CID
2777625

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777625 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.01334  H Acceptors
H Donor LogD (pH = 5.5) 1.3803228 
LogD (pH = 7.4) 1.3803228  Log P 1.3803228 
Molar Refractivity 58.5342 cm3 Polarizability 22.295197 Å3
Polar Surface Area 80.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
135 - 137 °C expand Show data source
135-137°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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