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    CAS 827026-45-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    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

    2D Structure

    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 Weight 289.24 g/mol
    Molecular Formula C13H11N3O5
    XLogP30
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count1
    Exact Mass289.06987046 g/mol
    Monoisotopic Mass289.06987046 g/mol
    Topological Polar Surface Area112 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity514
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1