CAS 160129-45-3

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9 Related Intermediates

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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

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 Formula	C₁₀H₁₀ClNO
Molecular Weight	195.64 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	195.0450916 g/mol
Monoisotopic Mass	195.0450916 g/mol
Topological Polar Surface Area	29.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	207
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