Home > Compound List > Compound details
5228-49-9 molecular structure
click picture or here to close

1-methyl-5-nitro-1H-indazole

ChemBase ID: 39708
Molecular Formular: C8H7N3O2
Molecular Mass: 177.16008
Monoisotopic Mass: 177.05382648
SMILES and InChIs

SMILES:
c1(ccc2c(c1)cnn2C)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc2c(c1)cnn2C
InChI:
InChI=1S/C8H7N3O2/c1-10-8-3-2-7(11(12)13)4-6(8)5-9-10/h2-5H,1H3
InChIKey:
JHPMRMBDPINHAV-UHFFFAOYSA-N

Cite this record

CBID:39708 http://www.chembase.cn/molecule-39708.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-5-nitro-1H-indazole
IUPAC Traditional name
1-methyl-5-nitroindazole
Synonyms
1-Methyl-5-nitro-1H-indazole
1-Methyl-5-nitro-1H-indazole
1-甲基-5-硝基-1H-吲唑
CAS Number
5228-49-9
EC Number
000-000-0
MDL Number
MFCD01318163
Beilstein Number
168080
PubChem SID
161003015
PubChem CID
280211

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3599644  LogD (pH = 7.4) 1.359968 
Log P 1.359968  Molar Refractivity 57.6096 cm3
Polarizability 18.264484 Å3 Polar Surface Area 60.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
158-162°C expand Show data source
159 - 161 °C expand Show data source
159-161°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Purity
>95% expand Show data source
98% 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