CAS 104618-32-8

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2 End Use APIs
7 Related Intermediates

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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

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 Formula	C₁₄H₁₃NO₃
Molecular Weight	243.26 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	243.08954328 g/mol
Monoisotopic Mass	243.08954328 g/mol
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	370
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1