Home > Compound List > Compound details
61346-19-8 molecular structure
click picture or here to close

5-nitro-2,3-dihydro-1H-indazol-3-one

ChemBase ID: 43511
Molecular Formular: C7H5N3O3
Molecular Mass: 179.1329
Monoisotopic Mass: 179.03309104
SMILES and InChIs

SMILES:
c1(ccc2c(c1)c(=O)[nH][nH]2)[N+](=O)[O-]
Canonical SMILES:
O=c1[nH][nH]c2c1cc(cc2)[N+](=O)[O-]
InChI:
InChI=1S/C7H5N3O3/c11-7-5-3-4(10(12)13)1-2-6(5)8-9-7/h1-3H,(H2,8,9,11)
InChIKey:
XGSFRTHYHRTUCC-UHFFFAOYSA-N

Cite this record

CBID:43511 http://www.chembase.cn/molecule-43511.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-nitro-2,3-dihydro-1H-indazol-3-one
IUPAC Traditional name
5-nitro-1,2-dihydroindazol-3-one
Synonyms
5-Nitro-3-oxoindazoline
5-Nitroindazolin-3-one
2,3-Dihydro-5-nitro-3-oxo-1H-indazole
1,2-Dihydro-5-nitro-3H-indazol-3-one
5-Nitro-1,2-dihydro-3H-indazol-3-one
5-nitro-1H-indazol-3(2H)-one
CAS Number
61346-19-8
MDL Number
MFCD00012418
PubChem SID
162048274
PubChem CID
5374661

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.303171  H Acceptors
H Donor LogD (pH = 5.5) 1.5421572 
LogD (pH = 7.4) 1.4926671  Log P 1.5428276 
Molar Refractivity 45.0795 cm3 Polarizability 15.587794 Å3
Polar Surface Area 84.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
280 - 282 °C expand Show data source
280-282°C expand Show data source
Storage Warning
Harmful/Irritant 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle