79752-03-7

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BUILDING BLOCK

1 Suppliers, 1 End Use APIs, 4 Related Intermediates

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1 End Use APIs
4 Related Intermediates

Chemistry

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Also known as: 79752-03-7, 1-(2-nitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone, 5-acetyl-10,11-dihydro-3-nitro-5h-dibenz[b,f]azepine, 5-acetyl-10,11-dihydro-3-nitro-5h-dibenz(b,f)azepine, 1-{5-nitro-2-azatricyclo[9.4.0.0(3),?]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}ethan-1-one, Einecs 279-251-5

Molecular Formula

C₁₆H₁₄N₂O₃

Molecular Weight

282.29 g/mol

InChI Key

LZEJPLZDYOQHSM-UHFFFAOYSA-N

1 2D Structure

79752-03-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(2-nitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone

2.1.2 InChI

InChI=1S/C16H14N2O3/c1-11(19)17-15-5-3-2-4-12(15)6-7-13-8-9-14(18(20)21)10-16(13)17/h2-5,8-10H,6-7H2,1H3

2.1.3 InChI Key

LZEJPLZDYOQHSM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)N1C2=CC=CC=C2CCC3=C1C=C(C=C3)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 79752-03-7

2. 1-(2-nitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone

3. 5-acetyl-10,11-dihydro-3-nitro-5h-dibenz[b,f]azepine

4. 5-acetyl-10,11-dihydro-3-nitro-5h-dibenz(b,f)azepine

5. 1-{5-nitro-2-azatricyclo[9.4.0.0(3),?]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}ethan-1-one

6. Einecs 279-251-5

7. Ethanone,1-(10,11-dihydro-3-nitro-5h-dibenz[b,f]azepin-5-yl)-

8. Chemdiv1_020026

9. Cambridge Id 5478742

10. Oprea1_009387

11. Oprea1_701382

12. Mls001209440

13. Chembl1322020

14. Schembl19224977

15. Hms643o06

16. 1-(3-nitro-10,11-dihydro-dibenzo[b,f]azepin-5-yl)-ethanone

17. Dtxsid101000705

18. Hms2829i05

19. Stl307803

20. Akos000547580

21. As-71194

22. Smr000516297

23. Ft-0645034

24. W12146

25. Ab00086548-01

26. A839749

27. Sr-01000403935

28. 4-(3-chlorophenyl)-2-(pyridin-3-yl)butanenitrile

29. J-650396

30. Sr-01000403935-1

31. W-111543

32. 1-(3-nitro-10,11-dihydro-5h-dibenzo[b,f]azepin-5-yl)ethan-1-one

33. 1-(3-nitro-10,11-dihydro-5h-dibenzo[b,f]azepin-5-yl)-1-ethanone

2.3 Create Date

2005-07-15

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₄N₂O₃
Molecular Weight	282.29 g/mol
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	66.1
Heavy Atom Count	21
Formal Charge	0
Complexity	420
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