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Home Other Heterocycles 1004-98-4
1004-98-4,MFCD18086974
Catalog No.:AA0001V1
1004-98-4 | 2,5-Diazabicyclo[2.2.2]octane-3,6-dione
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  • Technical Information
  • Properties
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  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA0001V1
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
Computed 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  

Synonyms
 
2,5-diazabicyclo[2.2.2]octane-3,6-dione 
1004-98-4 
AKOS006348507 
TRA0049134 
CS-11518 
SY023507 
MFCD18086974 (95+%) 
A800217 
C6H8N2O2 
AC1Q6GTH 
SCHEMBL4574517 
DTXSID60511521 
PPSCFPAFAMAAHE-UHFFFAOYSA-N 
KS-00000E9I 
5346AJ 
FCH951119 
MFCD18086974 
Literature

Title: 2-(4-Meth-oxy-benz-yl)-4,6-diphenyl-2,5-diaza-bicyclo-[2.2.2]oct-5-en-3-one.

Journal: Acta crystallographica. Section E, Structure reports online 20110501

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