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Also known as: 2199-51-1, 2,4-dimethyl-1h-pyrrole-3-carboxylic acid ethyl ester, Ethyl 2,4-dimethylpyrrole-3-carboxylate, 1h-pyrrole-3-carboxylic acid, 2,4-dimethyl-, ethyl ester, 2,4-dimethylpyrrole-3-carboxylic acid ethyl ester, Mfcd01365811
Molecular Formula
C9H13NO2
Molecular Weight
167.20  g/mol
InChI Key
QWSFDUPEOPMXCV-UHFFFAOYSA-N

CAS 2199-51-1
1 2D Structure

CAS 2199-51-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate
2.1.2 InChI
InChI=1S/C9H13NO2/c1-4-12-9(11)8-6(2)5-10-7(8)3/h5,10H,4H2,1-3H3
2.1.3 InChI Key
QWSFDUPEOPMXCV-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC(=O)C1=C(NC=C1C)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 2199-51-1

2. 2,4-dimethyl-1h-pyrrole-3-carboxylic Acid Ethyl Ester

3. Ethyl 2,4-dimethylpyrrole-3-carboxylate

4. 1h-pyrrole-3-carboxylic Acid, 2,4-dimethyl-, Ethyl Ester

5. 2,4-dimethylpyrrole-3-carboxylic Acid Ethyl Ester

6. Mfcd01365811

7. Nsc13425

8. Mls000516371

9. 2,4-dimethyl-1h-pyrrole-3-carboxylic Acid Ethylester

10. Schembl1316433

11. Chembl1999809

12. Dtxsid80176414

13. 2,4-dimethyl-3-carbethoxypyrrole

14. Hms2653h13

15. 2,4-dimethyl-3-carbethoxy-pyrrole

16. Act01687

17. Bcp27291

18. Zinc1729613

19. Nsc 13425

20. Nsc-13425

21. Akos001063868

22. Ac-1930

23. Cs-w005791

24. Fs-2249

25. Pb24722

26. Sb21669

27. Wt81731

28. Ncgc00246080-01

29. Smr000342505

30. Sy034114

31. Db-011937

32. A4721

33. Am20090210

34. E1075

35. Ethyl2,4-dimethyl-1h-pyrrole-3-carboxylate

36. Ft-0649097

37. En300-17441

38. 199d511

39. W-201903

40. Z56933875

41. F9995-0105

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 167.20 g/mol
Molecular Formula C9H13NO2
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass167.094628657 g/mol
Monoisotopic Mass167.094628657 g/mol
Topological Polar Surface Area42.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity170
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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