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CAS 104618-32-8
PharmaCompass
  • Chemistry
CAS 104618-32-8
Also known as: 2-(4-oxocyclohexyl)isoindoline-1,3-dione, 4-phthalimidocyclohexanone, 4-(phthalimido)-cyclohexanone, N-(4-oxocyclohexyl)phthalimide, 4-phthalimido-cyclohexanone, 2-(4-oxocyclohexyl)-2,3-dihydro-1h-isoindole-1,3-dione
Molecular Formula
C14H13NO3
Molecular Weight
243.262  g/mol
InChI Key
PWUJQPNLEZZILN-UHFFFAOYSA-N

1 2D Structure

CAS 104618-32-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-(4-oxocyclohexyl)isoindole-1,3-dione
2.1.2 InChI
InChI=1S/C14H13NO3/c16-10-7-5-9(6-8-10)15-13(17)11-3-1-2-4-12(11)14(15)18/h1-4,9H,5-8H2
2.1.3 InChI Key
PWUJQPNLEZZILN-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1CC(=O)CCC1N2C(=O)C3=CC=CC=C3C2=O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 2-(4-oxocyclohexyl)isoindoline-1,3-dione

2. 4-phthalimidocyclohexanone

3. 4-(phthalimido)-cyclohexanone

4. N-(4-oxocyclohexyl)phthalimide

5. 4-phthalimido-cyclohexanone

6. 2-(4-oxocyclohexyl)-2,3-dihydro-1h-isoindole-1,3-dione

7. 2-(4-oxo-cyclohexyl)-isoindole-1,3-dione

8. 1h-isoindole-1,3(2h)-dione, 2-(4-oxocyclohexyl)-

9. Pubchem20547

10. 2-(4-oxocyclohexyl)isoindole-1,3-dione

11. Acmc-1bo7p

12. 4-phthalimido Cyclohexanone

13. Ksc503c7h

14. Schembl633891

15. Jsp000452

16. Ctk4a3173

17. N-(4-oxocyclohexyl) Phthalimide

18. Dtxsid10475523

19. Molport-005-932-637

20. Pwujqpnlezziln-uhfffaoysa-n

21. Ks-00000nt1

22. Anw-15086

23. Mfcd00158659

24. Zinc22008408

25. Akos000369805

26. Ac-3543

27. Ne24407

28. Aj-80366

29. Ak122494

30. An-12881

31. Bc201424

32. Cj-17228

33. He052075

34. He262370

35. Kb-15104

36. Tr-001013

37. Ft-0753192

38. O0365

39. Z2400

40. 2-(4-oxocyclohexyl)-1h-isoindole-1,3(2h)dione

41. 1h-isoindole-1,3(2h)-dione,2-(4-oxocyclohexyl)-

42. 2-(4-oxocyclohexyl)-1h-isoindole-1,3(2h)-dione

43. I14-16331

44. Z1744688031

2.3 Create Date
2007-02-05
3 Chemical and Physical Properties
Molecular Weight 243.262 g/mol
Molecular Formula C14H13NO3
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass243.09 g/mol
Monoisotopic Mass243.09 g/mol
Topological Polar Surface Area54.4 A^2
Heavy Atom Count18
Formal Charge0
Complexity370
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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