CAS 2199-51-1

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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

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 Formula	C₉H₁₃NO₂
Molecular Weight	167.20 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	167.094628657 g/mol
Monoisotopic Mass	167.094628657 g/mol
Topological Polar Surface Area	42.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	170
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