CAS 827026-45-9

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1 End Use APIs
13 Related Intermediates

Chemistry

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Also known as: 827026-45-9, 3-(4-nitro-1-oxo-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione, 2,6-piperidinedione, 3-(1,3-dihydro-4-nitro-1-oxo-2h-isoindol-2-yl)-, 3-(7-nitro-3-oxo-1h-isoindol-2-yl)piperidine-2,6-dione, 4-nitro lenalidomide, 5cbc4tcm54

Molecular Formula

C₁₃H₁₁N₃O₅

Molecular Weight

289.24 g/mol

InChI Key

JKPJLYIGKKDZDT-UHFFFAOYSA-N

FDA UNII

5CBC4TCM54

1 2D Structure

CAS 827026-45-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione

2.1.2 InChI

InChI=1S/C13H11N3O5/c17-11-5-4-10(12(18)14-11)15-6-8-7(13(15)19)2-1-3-9(8)16(20)21/h1-3,10H,4-6H2,(H,14,17,18)

2.1.3 InChI Key

JKPJLYIGKKDZDT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3[N+](=O)[O-]

2.2 Other Identifiers

2.2.1 UNII

5CBC4TCM54

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 827026-45-9

2. 3-(4-nitro-1-oxo-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione

3. 2,6-piperidinedione, 3-(1,3-dihydro-4-nitro-1-oxo-2h-isoindol-2-yl)-

4. 3-(7-nitro-3-oxo-1h-isoindol-2-yl)piperidine-2,6-dione

5. 4-nitro Lenalidomide

6. 5cbc4tcm54

7. Ec1-134

8. (3s)-3-(4-nitro-1-oxo-1,3-dihydro-2h-isoindol-2-yl)piperidine-2,6-dione

9. 3-(4-nitro-1-oxoisoindolin-2-yl)piperidin-2,6-dione, (+/-)

10. 3-(4-nitro-1-oxo-1,3-dihydro-2h-isoindol-2-yl)piperidine-2,6-dione

11. 3-(4-nitro-1,3-dihydro-1-oxo-2h-isoindol-2-yl)-2,6-piperidinedione (4-nitro Analogue Of Lenalidomide)

12. 3-(4-nitro-1,3-dihydro-1-oxo-2h-isoindol-2-yl)-2,6-piperidinedione

13. Lenalidomide Impurity B

14. Unii-5cbc4tcm54

15. Schembl33677

16. Chembl197063

17. Dtxsid40467017

18. Albb-015320

19. Bcp11345

20. Cs-m1824

21. Mfcd11977267

22. Mfcd22207108

23. Akos005174868

24. Akos015912365

25. Ac-5511

26. Sb64018

27. Ds-16532

28. Sy035905

29. Am20090671

30. Ft-0658593

31. W17892

32. 026n459

33. A840419

34. 1-oxo-2-(2,6-dioxopiperidin-3-yl )-4-nitroisoindoline

35. 1-oxo-2-(2,6-dioxopiperidin-3-yl)-4-nitroisoindoline

36. 2-(2,6-dioxo-3-piperidinyl)-4-nitroisoindoline-1-one

37. 3-(1-oxo-4-nitro-1,3-dihydro-isoindol-2-yl)-piperidine-2,6-dione

38. 3-(4-nitro-1-oxo-1,3 Dihydro-isoindol-2-yl)-piperidine-2,6-dione

39. 3-(4-nitro-1-oxo-1,3-dihydro-isoindol-2-yl)-piperidine-2,6-dione

40. 3-(4-nitro-1-oxo-1,3-dihydroisoindol-2-yl)-piperidine-2,6-dione

41. 3-(4-nitro-1-oxo-1,3dihydro-isoindol-2-yl)-piperidine-2,6-dione

42. 3-(4-nitro-1,3-dihydro-1-oxo-2h-isoindol-2-yl)-2,6-dioxopiperidine

43. 3-(4-nitro-1-oxo-1,3-dihydro-2h-isoindol-2-yl)-2,6-dioxopiperidine

44. 2,6-piperidinedione, 3-(1,3-dihydro-4-nitro-1-oxo-2h-isoindol-2-yl)-, (3s)-

45. 3-(4-nitro-1-oxo-isoindolin-2-yl)piperidine-2,6-dione;3-(4-nitro-1-oxoisoindolin-2-yl)piperidine-2,6-dione

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₁N₃O₅
Molecular Weight	289.24 g/mol
XLogP3	0
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	289.06987046 g/mol
Monoisotopic Mass	289.06987046 g/mol
Topological Polar Surface Area	112 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	514
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1