Home > Compound List > Compound details
113639-27-3 molecular structure
click picture or here to close

1,4-diethynyl-2-nitrobenzene

ChemBase ID: 292506
Molecular Formular: C10H5NO2
Molecular Mass: 171.1522
Monoisotopic Mass: 171.03202841
SMILES and InChIs

SMILES:
[O-][N+](=O)c1c(ccc(c1)C#C)C#C
Canonical SMILES:
C#Cc1ccc(c(c1)[N+](=O)[O-])C#C
InChI:
InChI=1S/C10H5NO2/c1-3-8-5-6-9(4-2)10(7-8)11(12)13/h1-2,5-7H
InChIKey:
CWBMRLUVZIIYHK-UHFFFAOYSA-N

Cite this record

CBID:292506 http://www.chembase.cn/molecule-292506.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-diethynyl-2-nitrobenzene
IUPAC Traditional name
1,4-diethynyl-2-nitrobenzene
Synonyms
1,4-Diethynyl-2-nitrobenzene
CAS Number
113639-27-3
PubChem SID
180678037
PubChem CID
12120518

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241344 Please log in.
Data Source Data ID
PubChem 12120518 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2149005  LogD (pH = 7.4) 2.2149005 
Log P 2.2149005  Molar Refractivity 42.7231 cm3
Polarizability 17.34468 Å3 Polar Surface Area 43.14 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