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Also known as: 104618-32-8, 2-(4-oxocyclohexyl)isoindoline-1,3-dione, 4-(phthalimido)-cyclohexanone, N-(4-oxocyclohexyl)phthalimide, 2-(4-oxo-cyclohexyl)-isoindole-1,3-dione, 2-(4-oxocyclohexyl)isoindole-1,3-dione
Molecular Formula
C14H13NO3
Molecular Weight
243.26  g/mol
InChI Key
PWUJQPNLEZZILN-UHFFFAOYSA-N

CAS 104618-32-8
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. 104618-32-8

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

3. 4-(phthalimido)-cyclohexanone

4. N-(4-oxocyclohexyl)phthalimide

5. 2-(4-oxo-cyclohexyl)-isoindole-1,3-dione

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

7. N-(4-oxocyclohexyl) Phthalimide

8. Mfcd00158659

9. 1h-isoindole-1,3(2h)-dione, 2-(4-oxocyclohexyl)-

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

11. 4-phthalimido Cyclohexanone

12. Schembl633891

13. 2-(4-oxocyclohexyl)-2,3-dihydro-1h-isoindole-1,3-dione

14. Dtxsid10475523

15. Amy14785

16. L-proline,1-(2-propenyl)-(9ci)

17. Zinc22008408

18. Akos000369805

19. Ac-3543

20. Sb30365

21. As-19965

22. Sy053034

23. Cs-0116979

24. Ft-0753192

25. O0365

26. O10482

27. 2-(4-oxocyclohexyl)-1h-isoindole-1,3(2h)dione

28. Z1744688031

2.3 Create Date
2007-02-05
3 Chemical and Physical Properties
Molecular Weight 243.26 g/mol
Molecular Formula C14H13NO3
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass243.08954328 g/mol
Monoisotopic Mass243.08954328 g/mol
Topological Polar Surface Area54.4 Ų
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

BUILDING BLOCK

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