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Also known as: 160129-45-3, 7-chloro-1,2,3,4-tetrahydro-benzo[b]azepin-5-one, 7-chloro-3,4-dihydro-1h-benzo[b]azepin-5(2h)-one, 7-chloro-1,2,3,4-tetrahydro-1-benzazepin-5-one, 7-chloro-1,2,3,4-tetrahydro-5h-1-benzazepin-5-one, 7-chloro-2,3,4,5-tetrahydro-1h-1-benzazepin-5-one
Molecular Formula
C10H10ClNO
Molecular Weight
195.64  g/mol
InChI Key
AHESNFIUAHTYGS-UHFFFAOYSA-N

CAS 160129-45-3
1 2D Structure

CAS 160129-45-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
7-chloro-1,2,3,4-tetrahydro-1-benzazepin-5-one
2.1.2 InChI
InChI=1S/C10H10ClNO/c11-7-3-4-9-8(6-7)10(13)2-1-5-12-9/h3-4,6,12H,1-2,5H2
2.1.3 InChI Key
AHESNFIUAHTYGS-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1CC(=O)C2=C(C=CC(=C2)Cl)NC1
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 160129-45-3

2. 7-chloro-1,2,3,4-tetrahydro-benzo[b]azepin-5-one

3. 7-chloro-3,4-dihydro-1h-benzo[b]azepin-5(2h)-one

4. 7-chloro-1,2,3,4-tetrahydro-1-benzazepin-5-one

5. 7-chloro-1,2,3,4-tetrahydro-5h-1-benzazepin-5-one

6. 7-chloro-2,3,4,5-tetrahydro-1h-1-benzazepin-5-one

7. 7-chloro-1,2,3,4-tetrahydro-5h-1-benzozepin-5-one

8. 5h-1-benzazepin-5-one, 7-chloro-1,2,3,4-tetrahydro-

9. Mfcd06738694

10. 7-chloro-1,2,3,4-tetrahydrobenzo(b)azepin-5-one

11. Schembl533885

12. Dtxsid40628823

13. Act01821

14. Bcp06323

15. Zinc40448843

16. Akos006292617

17. Cs-w003331

18. Ds-0705

19. Fs-2959

20. Pb18744

21. Sb13210

22. Ac-25518

23. Bp-30019

24. Sy009718

25. Db-064332

26. Am20030078

27. Ft-0645871

28. 129c453

29. A810110

30. J-009680

31. J-519182

32. 7-chloro-2,3-dihydro-1h-1-benzoazepine-5(4h)-one

33. 7-chloro-1,2,3,4-tetrahydrobenzo[b]azepin-5-one, Aldrichcpr

34. 7-chloro-1,2,3,4-tetrahydro-1-benzazepin-5-one;7-chloro-1,2,3,4-tetrahydrobenzo[b]azepin-5-one

2.3 Create Date
2007-12-05
3 Chemical and Physical Properties
Molecular Weight 195.64 g/mol
Molecular Formula C10H10ClNO
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass195.0450916 g/mol
Monoisotopic Mass195.0450916 g/mol
Topological Polar Surface Area29.1 Ų
Heavy Atom Count13
Formal Charge0
Complexity207
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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