Home > Compound List > Compound details
4674-22-0 molecular structure
click picture or here to close

1,2,3,5-tetramethyl-4,6-dinitrobenzene

ChemBase ID: 108163
Molecular Formular: C10H12N2O4
Molecular Mass: 224.21328
Monoisotopic Mass: 224.07970687
SMILES and InChIs

SMILES:
Cc1c(C)c(c(C)c(c1C)[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES:
Cc1c(C)c([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])C
InChI:
InChI=1S/C10H12N2O4/c1-5-6(2)9(11(13)14)8(4)10(7(5)3)12(15)16/h1-4H3
InChIKey:
NYUTYKUIBRNYIV-UHFFFAOYSA-N

Cite this record

CBID:108163 http://www.chembase.cn/molecule-108163.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,3,5-tetramethyl-4,6-dinitrobenzene
IUPAC Traditional name
1,2,3,5-tetramethyl-4,6-dinitrobenzene
Synonyms
DINITRODURENE
CAS Number
4674-22-0
PubChem SID
162094359
PubChem CID
233399

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05206299 external link Add to cart Please log in.
Data Source Data ID
PubChem 233399 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9068997  LogD (pH = 7.4) 3.9068997 
Log P 3.9068997  Molar Refractivity 60.8722 cm3
Polarizability 21.212446 Å3 Polar Surface Area 91.64 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05206299 external link
MP Biomedicals Rare Chemical collection

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