CAS 1187-42-4

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2 Intermediates

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Also known as: 1187-42-4, 2,3-diaminomaleonitrile, Maleonitrile, diamino-, Hydrogen cyanide tetramer, (z)-2,3-diaminobut-2-enedinitrile, 2-butenedinitrile, 2,3-diamino-, (2z)-

Molecular Formula

C₄H₄N₄

Molecular Weight

108.10 g/mol

InChI Key

DPZSNGJNFHWQDC-ARJAWSKDSA-N

FDA UNII

E8C63N8TWR

1 2D Structure

CAS 1187-42-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-2,3-diaminobut-2-enedinitrile

2.1.2 InChI

InChI=1S/C4H4N4/c5-1-3(7)4(8)2-6/h7-8H2/b4-3-

2.1.3 InChI Key

DPZSNGJNFHWQDC-ARJAWSKDSA-N

2.1.4 Canonical SMILES

C(#N)C(=C(C#N)N)N

2.1.5 Isomeric SMILES

C(#N)/C(=C(\C#N)/N)/N

2.2 Other Identifiers

2.2.1 UNII

E8C63N8TWR

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Diaminomaleonitrile, (z)-isomer

2.3.2 Depositor-Supplied Synonyms

1. 1187-42-4

2. 2,3-diaminomaleonitrile

3. Maleonitrile, Diamino-

4. Hydrogen Cyanide Tetramer

5. (z)-2,3-diaminobut-2-enedinitrile

6. 2-butenedinitrile, 2,3-diamino-, (2z)-

7. 2-butenedinitrile, 2,3-diamino-, (z)-

8. 1,2-diamino-1,2-dicyanoethylene

9. 2,3-diamino Maleonitrile

10. E8c63n8twr

11. (2z)-diaminobut-2-enedinitrile

12. (2z)-2,3-diaminobut-2-enedinitrile

13. Nsc-266758

14. Damn

15. Ccris 921

16. 18514-52-8

17. 2,3-dicyanoethenediamine

18. Butenedinitrile, Diamino-

19. Einecs 214-697-6

20. 2,3-diaminobut-2-enedinitrile

21. Nsc 266758

22. Diaminomaleonitril

23. Diaminomaleonitrile, 98%

24. Dsstox_cid_4923

25. Schembl170

26. Diamino Maleonitrile

27. Unii-e8c63n8twr

28. Dsstox_rid_77584

29. Dsstox_gsid_24923

30. Mls002415726

31. Chembl1701646

32. Dtxsid0024923

33. 2-butenedinitrile, 2,3-diamino-

34. Hms3039e16

35. Amy11106

36. Cis-2,3-diaminobut-2-enedinitrile

37. Str01749

38. Tox21_200991

39. Bbl027361

40. Mfcd00001870

41. Nsc266758

42. Stl185612

43. Zinc96034860

44. (2z)-2,3-diamino-2-butenedinitrile

45. (z)-2,3-diamino-but-2-enedinitrile

46. 2-butenedinitrile,3-diamino-, (z)-

47. Akos015831345

48. Ncgc00091234-01

49. Ncgc00091234-02

50. Ncgc00258544-01

51. (2z)-2,3-diamino-2-butenedinitrile #

52. Smr001370899

53. Cas-1187-42-4

54. D1335

55. P19757

56. 2,3-diamino-2-butenedinitrile, (2z)-

57. A804086

58. Q-200949

59. N-(2-hydroxyethyl)-n-[3-(4-nitrophenyl)]propylamine

60. Q21099121

61. F0001-0301

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₄H₄N₄
Molecular Weight	108.10 g/mol
XLogP3	-1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	108.043596145 g/mol
Monoisotopic Mass	108.043596145 g/mol
Topological Polar Surface Area	99.6 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	183
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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