Home > Compound List > Compound details
21985-87-5 molecular structure
click picture or here to close

pentanitroaniline

ChemBase ID: 128861
Molecular Formular: C6H2N6O10
Molecular Mass: 318.11428
Monoisotopic Mass: 317.98324029
SMILES and InChIs

SMILES:
c1(c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N
Canonical SMILES:
[O-][N+](=O)c1c([N+](=O)[O-])c([N+](=O)[O-])c(c(c1N)[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C6H2N6O10/c7-1-2(8(13)14)4(10(17)18)6(12(21)22)5(11(19)20)3(1)9(15)16/h7H2
InChIKey:
XJYDCCKHUXCATF-UHFFFAOYSA-N

Cite this record

CBID:128861 http://www.chembase.cn/molecule-128861.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentanitroaniline
IUPAC Traditional name
pentanitroaniline
Synonyms
2,3,4,5,6-Pentanitrobenzenamine
Pentanitroaniline
CAS Number
21985-87-5
PubChem SID
162223164
PubChem CID
11023554
Wikipedia Title
Pentanitroaniline

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.647896  H Acceptors 11 
H Donor LogD (pH = 5.5) 2.1442118 
LogD (pH = 7.4) 2.1419399  Log P 2.1442409 
Molar Refractivity 67.3819 cm3 Polarizability 21.91811 Å3
Polar Surface Area 255.12 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

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