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885518-54-7 molecular structure
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4-bromo-6-nitro-1H-indazole

ChemBase ID: 288776
Molecular Formular: C7H4BrN3O2
Molecular Mass: 242.02956
Monoisotopic Mass: 240.94868838
SMILES and InChIs

SMILES:
[O-][N+](=O)c1cc(Br)c2cn[nH]c2c1
Canonical SMILES:
[O-][N+](=O)c1cc(Br)c2c(c1)[nH]nc2
InChI:
InChI=1S/C7H4BrN3O2/c8-6-1-4(11(12)13)2-7-5(6)3-9-10-7/h1-3H,(H,9,10)
InChIKey:
MFKKWYOQLIACFO-UHFFFAOYSA-N

Cite this record

CBID:288776 http://www.chembase.cn/molecule-288776.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-6-nitro-1H-indazole
IUPAC Traditional name
4-bromo-6-nitro-1H-indazole
Synonyms
4-Bromo-6-nitro-1H-indazole
CAS Number
885518-54-7
MDL Number
MFCD07781323
PubChem SID
180674307
PubChem CID
24728068

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD212005 Please log in.
Data Source Data ID
PubChem 24728068 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.678681  H Acceptors
H Donor LogD (pH = 5.5) 2.0047588 
LogD (pH = 7.4) 1.983323  Log P 2.0050445 
Molar Refractivity 50.0164 cm3 Polarizability 19.431522 Å3
Polar Surface Area 71.82 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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