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316810-82-9 molecular structure
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5-bromo-7-nitro-1H-indazole

ChemBase ID: 40133
Molecular Formular: C7H4BrN3O2
Molecular Mass: 242.02956
Monoisotopic Mass: 240.94868838
SMILES and InChIs

SMILES:
c1(cc(c2c(c1)cn[nH]2)[N+](=O)[O-])Br
Canonical SMILES:
Brc1cc2cn[nH]c2c(c1)[N+](=O)[O-]
InChI:
InChI=1S/C7H4BrN3O2/c8-5-1-4-3-9-10-7(4)6(2-5)11(12)13/h1-3H,(H,9,10)
InChIKey:
UBGVVAXTJXNHFX-UHFFFAOYSA-N

Cite this record

CBID:40133 http://www.chembase.cn/molecule-40133.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-7-nitro-1H-indazole
IUPAC Traditional name
5-bromo-7-nitro-1H-indazole
Synonyms
5-Bromo-7-nitro-1H-indazole
CAS Number
316810-82-9
MDL Number
MFCD03617604
PubChem SID
162044896
PubChem CID
1481969

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.990474  H Acceptors
H Donor LogD (pH = 5.5) 2.0050294 
LogD (pH = 7.4) 2.003958  Log P 2.0050445 
Molar Refractivity 50.0164 cm3 Polarizability 19.433054 Å3
Polar Surface Area 71.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
220 °C expand Show data source
220°C expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Store under Argon 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
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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