Home > Compound List > Compound details
165250-69-1 molecular structure
click picture or here to close

4-methyl-5-nitro-1H-indole

ChemBase ID: 293770
Molecular Formular: C9H8N2O2
Molecular Mass: 176.17202
Monoisotopic Mass: 176.05857751
SMILES and InChIs

SMILES:
O=[N+](c1c(C)c2c([nH]cc2)cc1)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc2c(c1C)cc[nH]2
InChI:
InChI=1S/C9H8N2O2/c1-6-7-4-5-10-8(7)2-3-9(6)11(12)13/h2-5,10H,1H3
InChIKey:
XRJNLFAXLSBIDS-UHFFFAOYSA-N

Cite this record

CBID:293770 http://www.chembase.cn/molecule-293770.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-5-nitro-1H-indole
IUPAC Traditional name
4-methyl-5-nitro-1H-indole
Synonyms
4-Methyl-5-nitro-1H-indole
CAS Number
165250-69-1
PubChem SID
180679301
PubChem CID
15453462

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15453462 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.83622  H Acceptors
H Donor LogD (pH = 5.5) 2.5254133 
LogD (pH = 7.4) 2.5254133  Log P 2.5254133 
Molar Refractivity 48.5062 cm3 Polarizability 19.151564 Å3
Polar Surface Area 58.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% 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