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633327-51-2 molecular structure
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6-fluoro-5-nitro-1H-indazole

ChemBase ID: 98421
Molecular Formular: C7H4FN3O2
Molecular Mass: 181.1239632
Monoisotopic Mass: 181.0287546
SMILES and InChIs

SMILES:
[nH]1c2cc(c(cc2cn1)[N+](=O)[O-])F
Canonical SMILES:
[O-][N+](=O)c1cc2cn[nH]c2cc1F
InChI:
InChI=1S/C7H4FN3O2/c8-5-2-6-4(3-9-10-6)1-7(5)11(12)13/h1-3H,(H,9,10)
InChIKey:
CQWPKRSNPVUHQA-UHFFFAOYSA-N

Cite this record

CBID:98421 http://www.chembase.cn/molecule-98421.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-fluoro-5-nitro-1H-indazole
IUPAC Traditional name
6-fluoro-5-nitro-1H-indazole
Synonyms
6-Fluoro-5-nitroindazole
6-Fluoro-5-nitro-1H-indazole
CAS Number
633327-51-2
MDL Number
MFCD09261136
PubChem SID
162084853
PubChem CID
45933667

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45933667 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.339647  H Acceptors
H Donor LogD (pH = 5.5) 1.3789876 
LogD (pH = 7.4) 1.3789889  Log P 1.3789939 
Molar Refractivity 42.61 cm3 Polarizability 16.254217 Å3
Polar Surface Area 71.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant 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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