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2D Structure
Also known as: 2999-46-4, Ethyl 2-isocyanoacetate, Isocyanoacetic acid ethyl ester, Ethylisocyanoacetate, Acetic acid, isocyano-, ethyl ester, Mfcd00000007
Molecular Formula
C5H7NO2
Molecular Weight
113.11  g/mol
InChI Key
FPULFENIJDPZBX-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl 2-isocyanoacetate
2.1.2 InChI
InChI=1S/C5H7NO2/c1-3-8-5(7)4-6-2/h3-4H2,1H3
2.1.3 InChI Key
FPULFENIJDPZBX-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC(=O)C[N+]#[C-]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 2999-46-4

2. Ethyl 2-isocyanoacetate

3. Isocyanoacetic Acid Ethyl Ester

4. Ethylisocyanoacetate

5. Acetic Acid, Isocyano-, Ethyl Ester

6. Mfcd00000007

7. Einecs 221-077-9

8. Acetic Acid, 2-isocyano-, Ethyl Ester

9. Ethyl Iso-cyanoacetate

10. Ethyl Isocyano-acetate

11. Ethyl 2-isocyanoacetat

12. Ethyl Isocyano- Acetate

13. Ethyl-2-isocyanoacetate

14. Schembl7225

15. Ethyl Isocyanoacetate(eica)

16. Isocyano-acetic Acid Ethylester

17. Amy403

18. Isocyano-acetic Acid Ethyl Ester

19. Dtxsid20184078

20. Act02731

21. Bcp11231

22. Str02697

23. Bbl021319

24. Geo-01356

25. Stk894028

26. Zinc59796743

27. Akos005144095

28. Ab00104

29. Sb40700

30. 2-isocyano-acetic Acid Ethyl Ester

31. Db-047686

32. Bb 0262985

33. Ft-0627402

34. I0562

35. En300-50660

36. J-017729

37. J-521262

38. F0001-2483

2.3 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 113.11 g/mol
Molecular Formula C5H7NO2
XLogP30.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass113.047678466 g/mol
Monoisotopic Mass113.047678466 g/mol
Topological Polar Surface Area30.7 Ų
Heavy Atom Count8
Formal Charge0
Complexity122
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1