(3E,5E)-1-acryloyl-3,5-bis(4-nitrobenzylidene)piperidin-4-one.

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Also known as: B-ap15, 1009817-63-3, Nsc687852, Nsc 687852, Nsc 687852 (b-ap15), (3e,5e)-3,5-bis[(4-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one

Molecular Formula

C₂₂H₁₇N₃O₆

Molecular Weight

419.4 g/mol

InChI Key

GFARQYQBWJLZMW-JYFOCSDGSA-N

1 2D Structure

CAS 1009817-63-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one

2.1.2 InChI

InChI=1S/C22H17N3O6/c1-2-21(26)23-13-17(11-15-3-7-19(8-4-15)24(28)29)22(27)18(14-23)12-16-5-9-20(10-6-16)25(30)31/h2-12H,1,13-14H2/b17-11+,18-12+

2.1.3 InChI Key

GFARQYQBWJLZMW-JYFOCSDGSA-N

2.1.4 Canonical SMILES

C=CC(=O)N1CC(=CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)C(=CC3=CC=C(C=C3)[N+](=O)[O-])C1

2.1.5 Isomeric SMILES

C=CC(=O)N1C/C(=C\C2=CC=C(C=C2)[N+](=O)[O-])/C(=O)/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/C1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. B-ap15

2. 1009817-63-3

3. Nsc687852

4. Nsc 687852

5. Nsc 687852 (b-ap15)

6. (3e,5e)-3,5-bis[(4-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one

7. Nsc-687852

8. 4-piperidinone, 3,5-bis[(4-nitrophenyl)methylene]-1-(1-oxo-2-propen-1-yl)-, (3e,5e)-

9. 1-acryloyl-3,5-bis(4-nitrobenzylidene)piperidin-4-one

10. (3e,5e)-1-acryloyl-3,5-bis(4-nitrobenzylidene)piperidin-4-one.

11. (3e,5e)-3,5-bis[(4-nitrophenyl)methylidene]-1-(prop-2-enoyl)piperidin-4-one

12. B-ap15(nsc687852)

13. B-ap-15

14. Chembl158037

15. Schembl14798452

16. Dtxsid30417703

17. Ex-a697

18. Zinc5838765

19. Mfcd26142662

20. Nsc687852; B-ap15

21. S4920

22. Akos024458227

23. B-ap15: Nsc-687852

24. Ccg-268877

25. Ncgc00384206-05

26. Ac-32697

27. As-74010

28. Bp-25402

29. Hy-13989

30. F50135

31. J-690005

32. 1-acryloyl-3,5-bis[(e)-4-nitrobenzylidene]piperidine-4-one

33. (3e,5e)-1-acryloyl-3,5-bis(4-nitrobenzylidene)-4-piperidinone

34. 3,5-bis[(4-nitrophenyl)methylene]-1-(1-oxo-2-propene-1-yl)-4-piperidone

35. 4-piperidinone,5-bis[(4-nitrophenyl)methylene]- 1-(1-oxo-2-propenyl)-

36. N-[3-[[2,3-dihydro-2-oxo-3-(1h-pyrrol-2-ylmethylene)-1h-indol-6-yl]amino]-4-methylphenyl]-n'-[2-fluoro-5-(trifluoromethyl)phenyl]ure A

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₁₇N₃O₆
Molecular Weight	419.4 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	419.11173527 g/mol
Monoisotopic Mass	419.11173527 g/mol
Topological Polar Surface Area	129 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	750
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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