CAS 17518-98-8

1 2D Structure

CAS 17518-98-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-bromo-6-chloro-3H-quinazolin-4-one

2.1.2 InChI

InChI=1S/C8H4BrClN2O/c9-5-2-7-4(1-6(5)10)8(13)12-3-11-7/h1-3H,(H,11,12,13)

2.1.3 InChI Key

RFCXXKWROOFQSI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C2C(=CC(=C1Cl)Br)N=CNC2=O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 17518-98-8

2. 7-bromo-6-chloro-4-quinazolinone

3. 7-bromo-6-chloroquinazolin-4(3h)-one

4. 6-chloro-7-bromo-3h-quinazolin-4-one

5. 7-bromo-6-chloro-1h-quinazolin-4-one

6. 7-bromo-6-chloro-3,4-dihydroquinazolin-4-one

7. 7-bromo-6-chloro-3h-quinazolin-4-one

8. 4(1h)-quinazolinone, 7-bromo-6-chloro-

9. Mfcd10000555

10. 7-bromo-6-chloroquinazolin-4(1h)-one

11. Schembl10310503

12. Schembl16636945

13. Dtxsid80512631

14. 7-bromo-6-chloroquinazolin-4-ol

15. 7-bromo-6-chloro-quinazolin-4-ol

16. Bcp09707

17. Zinc22053089

18. Akos015915021

19. Akos015919910

20. Cs-w003722

21. Gs-4261

22. Pb22397

23. Ac-30311

24. Sy007960

25. Am20030164

26. C2539

27. Ft-0650512

28. 6-chloro-7-bromo-3,4-dihydro-4-quinazolinone

29. P17046

30. 518b988

31. Q-200802

2.3 Create Date

2019-01-16

3 Chemical and Physical Properties

Molecular Formula	C₈H₄BrClN₂O
Molecular Weight	259.49 g/mol
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	257.91955 g/mol
Monoisotopic Mass	257.91955 g/mol
Topological Polar Surface Area	41.5 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	259
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

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CAS 17518-98-8

Chemistry

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