0445AB

Synopsis, Chemistry

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Also known as: 2037-95-8, 2h-1,3-benzoxazine-2,4(3h)-dione, 2h-benzo[e][1,3]oxazine-2,4(3h)-dione, 1,3-benzoxazine-2,4-dione, Beaprine, Ruhmal

Molecular Formula

C₈H₅NO₃

Molecular Weight

163.13 g/mol

InChI Key

OAYRYNVEFFWSHK-UHFFFAOYSA-N

FDA UNII

685H843ULU

1 2D Structure

0445AB

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,3-benzoxazine-2,4-dione

2.1.2 InChI

InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)12-8(11)9-7/h1-4H,(H,9,10,11)

2.1.3 InChI Key

OAYRYNVEFFWSHK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C(=O)NC(=O)O2

2.2 Other Identifiers

2.2.1 UNII

685H843ULU

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1,3-benzoxazine-2,4-dione

2. 2h-1,3-benzoxazin-4(3h)-one

3. 2h-1,3-benzoxazine-2,4(3h)-dione

2.3.2 Depositor-Supplied Synonyms

1. 2037-95-8

2. 2h-1,3-benzoxazine-2,4(3h)-dione

3. 2h-benzo[e][1,3]oxazine-2,4(3h)-dione

4. 1,3-benzoxazine-2,4-dione

5. Beaprine

6. Ruhmal

7. Carbonylsalicylamide

8. Nsc-36166

9. 685h843ulu

10. Oxophenhydroxazine

11. Ncgc00166265-01

12. Oxobenzhydroxazin

13. Oxophenhydroxazin

14. 3,4-dihydro-2h-1,3-benzoxazine-2,4-dione

15. Dsstox_cid_26584

16. Dsstox_rid_81742

17. Dsstox_gsid_46584

18. Carsalamum

19. Carsalame

20. Carsalamo

21. Carsalamum [inn-latin]

22. Carsalamo [inn-spanish]

23. Carsalam [inn:ban:dcf]

24. Cas-2037-95-8

25. Sr-01000392668

26. Nsc 36166

27. 4h-1,3-benzoxazine-2,4(3h)-dione

28. Brn 0136767

29. Unii-685h843ulu

30. Ai3-25161

31. Oxyphenhydrazine

32. Carsalam [inn]

33. Carsalam [mi]

34. 2h-1,4(3h)-dione

35. 4h-1,4(3h)-dione

36. Schembl26521

37. 4-27-00-03326 (beilstein Handbook Reference)

38. Mls001249437

39. Zinc1098

40. Chembl1720051

41. Dtxsid3046584

42. Schembl17844931

43. Amy3892

44. Chebi:134794

45. Hms3264n17

46. Pharmakon1600-01504504

47. Hy-b1047

48. Nsc36166

49. Tox21 112383

50. Tox21_112383

51. Mfcd00600566

52. Nsc758885

53. S4555

54. Akos015917497

55. Tox21_112383_1

56. Ccg-213935

57. Cs-4568

58. Fd10735

59. Nsc-758885

60. Ncgc00166265-02

61. As-10042

62. Smr000718659

63. Sbi-0207074.p001

64. 1,3-benzoxazine-2,4-(3h)-dione

65. Eu-0067206

66. 2h-1,3-benzoxazine-2,4(3h)-dione, 98%

67. A16429

68. Ab00632416_03

69. Aj-333/25006179

70. J-013257

71. Sr-01000392668-1

72. Sr-01000392668-2

73. Brd-k13238618-001-01-8

74. Q27264215

75. J9w

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₅NO₃
Molecular Weight	163.13 g/mol
XLogP3	1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	163.026943022 g/mol
Monoisotopic Mass	163.026943022 g/mol
Topological Polar Surface Area	55.4 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	226
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