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Also known as: 53449-14-2, 7-chloro-4-hydroxy-6-nitroquinazoline, 7-chloro-6-nitro-4-hydroxyquinazoline, 6-nitro-7-chloro-4-hydroxyquinazoline, 7-chloro-6-nitroquinazolin-4-ol, 7-chloro-6-nitroquinazolin-4-one
Molecular Formula
C8H4ClN3O3
Molecular Weight
225.59  g/mol
InChI Key
URDYTQYZXZKBQT-UHFFFAOYSA-N

53449-14-2
1 2D Structure

53449-14-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
7-chloro-6-nitro-3H-quinazolin-4-one
2.1.2 InChI
InChI=1S/C8H4ClN3O3/c9-5-2-6-4(1-7(5)12(14)15)8(13)11-3-10-6/h1-3H,(H,10,11,13)
2.1.3 InChI Key
URDYTQYZXZKBQT-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=C2C(=CC(=C1[N+](=O)[O-])Cl)N=CNC2=O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 53449-14-2

2. 7-chloro-4-hydroxy-6-nitroquinazoline

3. 7-chloro-6-nitro-4-hydroxyquinazoline

4. 6-nitro-7-chloro-4-hydroxyquinazoline

5. 7-chloro-6-nitroquinazolin-4-ol

6. 7-chloro-6-nitroquinazolin-4-one

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

8. 7-chloro-6-nitroquinazoline-4-ol

9. 7-chloro-6-nitro-3,4-dihydroquinazolin-4-one

10. 7-chloro-6-nitroquinazolin-4(1h)-one

11. 4(1h)-quinazolinone, 7-chloro-6-nitro-

12. 7-chloro-6-nitro-4-quinazolinol

13. Mfcd07772904

14. Ec 678-360-9

15. 7-chloro-6-nitro-quinazolin-4-one

16. Schembl642645

17. Schembl16082531

18. Amy4822

19. Dtxsid90498376

20. Urdytqyzxzkbqt-uhfffaoysa-n

21. 6-nitro-7-chloroquinazolin-4-one

22. 7-chloro-6-nitro-4-quinazolinone

23. Bcp04762

24. Mfcd20036247

25. 7-chloro-6-nitro-4(3h)-quinazolone

26. Akos005259814

27. Akos009104345

28. Akos028108850

29. Cs-w014214

30. Sb00005

31. 7-chloro-6-nitro-4(3h)-quinazolinone

32. Ac-25052

33. Ds-11929

34. Sy038096

35. C2332

36. Ft-0687568

37. 7-chloro-6-nitro-4(3h)quinazolinone, 97%

38. En300-26369

39. A22506

40. Ab00775270-01

41. Z221605224

2.3 Create Date
2019-01-16
3 Chemical and Physical Properties
Molecular Weight 225.59 g/mol
Molecular Formula C8H4ClN3O3
XLogP31.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area87.3
Heavy Atom Count15
Formal Charge0
Complexity328
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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