Please Wait
Applying Filters...
Menu
Xls
2D Structure
Also known as: Methyl 2-cyanoacetate, 105-34-0, Cyanoacetic acid methyl ester, Methyl cyanoethanoate, Acetic acid, cyano-, methyl ester, Usaf kf-22
Molecular Formula
C4H5NO2
Molecular Weight
99.09  g/mol
InChI Key
ANGDWNBGPBMQHW-UHFFFAOYSA-N
FDA UNII
A28RI36V30

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl 2-cyanoacetate
2.1.2 InChI
InChI=1S/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3
2.1.3 InChI Key
ANGDWNBGPBMQHW-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC(=O)CC#N
2.2 Other Identifiers
2.2.1 UNII
A28RI36V30
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Methyl 2-cyanoacetate

2. 105-34-0

3. Cyanoacetic Acid Methyl Ester

4. Methyl Cyanoethanoate

5. Acetic Acid, Cyano-, Methyl Ester

6. Usaf Kf-22

7. Methylcyanoacetate

8. Methyl Cyano Acetate

9. Methylester Kyseliny Kyanoctove

10. Malonic Methyl Ester Nitrile

11. Acetic Acid, 2-cyano-, Methyl Ester

12. Cyanoacetic Acid, Methyl Ester

13. Mls002177808

14. 2-cyanoacetic Acid Methyl Ester

15. Chebi:51928

16. 2-cyanoacetic Acid, Methyl Ester

17. A28ri36v30

18. Nsc-3113

19. Nsc-68507

20. Smr001261799

21. Wln: Nc1vo1

22. C4h5no2

23. Nsc 3113

24. Einecs 203-288-8

25. Methylester Kyseliny Kyanoctove [czech]

26. Brn 0773945

27. 3-methoxy-3-oxopropanenitrile

28. Unii-a28ri36v30

29. Methylcyanacetate

30. Ai3-05599

31. Methyl-cyanoacetate

32. Methyl-cyano-acetate

33. Mfcd00001939

34. Cyanoacetic Acid Methyl

35. Methyl 2-cyanoethanoate

36. Starbld0016244

37. Ncch2co2ch3

38. Methyl Cyanoacetate, 99%

39. Ec 203-288-8

40. Cid_7747

41. (methoxycarbonyl)acetonitrile

42. Dsstox_cid_13649

43. Dsstox_rid_79088

44. Dsstox_gsid_33649

45. Cyano Acetic Acid Methyl Ester

46. Cyano-acetic Acid Methyl Ester

47. Chembl1532013

48. Dtxsid8033649

49. Bdbm74253

50. Malonic Acid Methyl Ester Nitrile

51. 2-cyano-acetic Acid Methyl Ester

52. Nsc3113

53. Methyl .alpha.-cyanoacetate

54. Bcp25864

55. Nsc68507

56. Str01166

57. Zinc1666590

58. Tox21_200938

59. Acetic Acid, 2-yano-, Methyl Ester

60. Stl146530

61. Akos000118973

62. Cs-w016657

63. J4.029k

64. Ncgc00090994-01

65. Ncgc00090994-02

66. Ncgc00258492-01

67. Bp-13327

68. Cas-105-34-0

69. Ft-0624127

70. Methyl Cyanoacetate, Purum, >=99.0% (gc)

71. D77797

72. J-001390

73. Q22829041

74. F0001-0103

75. Z1258578249

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 99.09 g/mol
Molecular Formula C4H5NO2
XLogP3-0.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass99.032028402 g/mol
Monoisotopic Mass99.032028402 g/mol
Topological Polar Surface Area50.1 Ų
Heavy Atom Count7
Formal Charge0
Complexity110
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1