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Also known as: 21850-12-4, Octahydro-isoindole, Octahydroisoindole, Cis-octahydro-isoindole, 1h-isoindole, octahydro-, 2,3,3a,4,5,6,7,7a-octahydro-1h-isoindole
Molecular Formula
C8H15N
Molecular Weight
125.21  g/mol
InChI Key
ODSNARDHJFFSRH-UHFFFAOYSA-N

CAS 21850-12-4
1 2D Structure

CAS 21850-12-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
2.1.2 InChI
InChI=1S/C8H15N/c1-2-4-8-6-9-5-7(8)3-1/h7-9H,1-6H2
2.1.3 InChI Key
ODSNARDHJFFSRH-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1CCC2CNCC2C1
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 21850-12-4

2. Octahydro-isoindole

3. Octahydroisoindole

4. Cis-octahydro-isoindole

5. 1h-isoindole, Octahydro-

6. 2,3,3a,4,5,6,7,7a-octahydro-1h-isoindole

7. Rel-(3ar,7as)-octahydro-1h-isoindole

8. Cis-octahydroisoindole Hcl

9. Perhydroisoindole

10. Cis-octahydro-isoindoline

11. Ec-000.1857

12. Schembl258635

13. Dtxsid60944456

14. Albb-004713

15. Bcp04297

16. Waa85012

17. Mfcd03265253

18. Stk329072

19. Akos005171215

20. Ab13837

21. Ac-1464

22. Cs-w018719

23. Sb33723

24. As-13484

25. Db-019093

26. Db-063695

27. Am20070530

28. Bb 0237482

29. Ft-0603836

30. Ft-0658742

31. W10079

32. 850o124

33. A815695

34. J-520092

35. Z1350579420

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 125.21 g/mol
Molecular Formula C8H15N
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass125.120449483 g/mol
Monoisotopic Mass125.120449483 g/mol
Topological Polar Surface Area12 Ų
Heavy Atom Count9
Formal Charge0
Complexity88.7
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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