Home > Compound List > Compound details
1280786-88-0 molecular structure
click picture or here to close

4-bromo-5-ethoxy-N-ethyl-2-nitroaniline

ChemBase ID: 290310
Molecular Formular: C10H13BrN2O3
Molecular Mass: 289.12582
Monoisotopic Mass: 288.01095429
SMILES and InChIs

SMILES:
O=[N+](c1cc(Br)c(OCC)cc1NCC)[O-]
Canonical SMILES:
CCNc1cc(OCC)c(cc1[N+](=O)[O-])Br
InChI:
InChI=1S/C10H13BrN2O3/c1-3-12-8-6-10(16-4-2)7(11)5-9(8)13(14)15/h5-6,12H,3-4H2,1-2H3
InChIKey:
GVTPMIRSLYSXIV-UHFFFAOYSA-N

Cite this record

CBID:290310 http://www.chembase.cn/molecule-290310.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-5-ethoxy-N-ethyl-2-nitroaniline
IUPAC Traditional name
4-bromo-5-ethoxy-N-ethyl-2-nitroaniline
Synonyms
4-Bromo-5-ethoxy-N-ethyl-2-nitroaniline
CAS Number
1280786-88-0
PubChem SID
180675841
PubChem CID
53216248

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229117 Please log in.
Data Source Data ID
PubChem 53216248 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.541252  H Acceptors
H Donor LogD (pH = 5.5) 3.3607054 
LogD (pH = 7.4) 3.3607054  Log P 3.3607054 
Molar Refractivity 66.1555 cm3 Polarizability 24.332249 Å3
Polar Surface Area 64.4 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

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