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Home> Encyclopedia > Hot Product Listed 5   > 5,8-Ethano-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione,tetrahydro-
5450-30-6 structure

5,8-Ethano-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione,tetrahydro-

CAS No.:5450-30-6
Molecular Weight:287.13308
Molecular Formula:C14H10CLN3O (isomer)
Names and Identifiers
Synonyms

2,3-Diazabicyclo[2.2.2]octane-2,3-dicarboximide

Inchi
InChI=1/C9H7BrN2O2S/c10-5-1-2-6-7(3-5)12-9(11-6)15-4-8(13)14/h1-3H,4H2,(H,11,12)(H,13,14)
Canonical Smiles
C1=CC2=C(C=C1Br)NC(=N2)SCC(=O)O
Properties
Boiling Point
498.7°Cat760mmHg
Refractive Index
1.767
Flash Point
363.9°C
HS Code
2933990090
Computational chemical data
  • Molecular Weight:287.13308g/mol
  • Molecular Formula:C14H10CLN3O
  • XLogP3-AA:2.9
  • Exact Mass:285.941161
  • Monoisotopic Mass:285.941161
  • Complexity:254
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:91.3
  • Heavy Atom Count:15
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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