Home Other Building Blocks 2,5-Diazabicyclo[2.2.2]octane-3,6-dione

2,5-Diazabicyclo[2.2.2]octane-3,6-dione

CAS No.:
1004-98-4
Catalog Number:
AG0001XT
Molecular Formula:
C6H8N2O2
Molecular Weight:
140.1399
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
1 week
United States
$509
- +
5g
1 week
United States
$1882
- +
Product Description
Catalog Number:
AG0001XT
Chemical Name:
2,5-Diazabicyclo[2.2.2]octane-3,6-dione
CAS Number:
1004-98-4
Molecular Formula:
C6H8N2O2
Molecular Weight:
140.1399
MDL Number:
MFCD18086974
IUPAC Name:
2,5-diazabicyclo[2.2.2]octane-3,6-dione
InChI:
InChI=1S/C6H8N2O2/c9-5-3-1-2-4(8-5)6(10)7-3/h3-4H,1-2H2,(H,7,10)(H,8,9)
InChI Key:
PPSCFPAFAMAAHE-UHFFFAOYSA-N
SMILES:
O=C1NC2CCC1NC2=O
Properties
Complexity:
180  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
140.059g/mol
Formal Charge:
0
Heavy Atom Count:
10  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
140.142g/mol
Monoisotopic Mass:
140.059g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
58.2A^2
Undefined Atom Stereocenter Count:
2  
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.8  
Literature
Title Journal
2-(4-Meth-oxy-benz-yl)-4,6-diphenyl-2,5-diaza-bicyclo-[2.2.2]oct-5-en-3-one. Acta crystallographica. Section E, Structure reports online 20110501
Properties