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Also known as: 253870-02-9, 5-formyl-2,4-dimethylpyrrole-3-carboxylic acid, 1h-pyrrole-3-carboxylic acid, 5-formyl-2,4-dimethyl-, 2,4-dimethyl-5-formylpyrrole-3-carboxylic acid, 3,5-dimethyl-2-formylpyrrole-4-carboxylic acid, Mfcd06202342
Molecular Formula
C8H9NO3
Molecular Weight
167.16  g/mol
InChI Key
YCIHQDVIAISDPS-UHFFFAOYSA-N

CAS 253870-02-9
1 2D Structure

CAS 253870-02-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
2.1.2 InChI
InChI=1S/C8H9NO3/c1-4-6(3-10)9-5(2)7(4)8(11)12/h3,9H,1-2H3,(H,11,12)
2.1.3 InChI Key
YCIHQDVIAISDPS-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=C(NC(=C1C(=O)O)C)C=O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 253870-02-9

2. 5-formyl-2,4-dimethylpyrrole-3-carboxylic Acid

3. 1h-pyrrole-3-carboxylic Acid, 5-formyl-2,4-dimethyl-

4. 2,4-dimethyl-5-formylpyrrole-3-carboxylic Acid

5. 3,5-dimethyl-2-formylpyrrole-4-carboxylic Acid

6. Mfcd06202342

7. 3,5-dimethyl-2-formyl-1h-pyrrole-4-carboxylic Acid

8. 3,5-dimethyl-2-formylindole-4-carboxylic Acid

9. 5-formyl-2,4-dimethyl-1h-pyrrole-3-carboxylicacid

10. L-(+)-tartaricacid

11. Schembl394139

12. 5-formyl-2,4-dimethyl-1h-pyrrole-3- Carboxylic Acid

13. Dtxsid10454191

14. Act01686

15. Bcp00875

16. Zinc3880861

17. Akos005145723

18. Ac-1744

19. Cs-w003265

20. Pb23434

21. Sy017130

22. Db-008265

23. A5126

24. Am20090638

25. F0939

26. Ft-0602120

27. 5-formyl-2,4-dimethyl-1h-pyrrole-3-carboxylic

28. 5-formyl-2,4-dimethyl-3-pyrrolecarboxylic Acid

29. 3y-0054

30. 5-formyl-2,4-dimethyl-1h-pyrrole-3-formic Acid

31. 870f029

32. Q-101343

33. 2,4-dimethyl-5-formyl-1h-pyrrole-3-carboxylic Acid 97%

34. 5-formyl-2,4-dimethyl-1h-pyrrole-3-carboxylic Acid, Aldrichcpr

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 167.16 g/mol
Molecular Formula C8H9NO3
XLogP30.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass167.058243149 g/mol
Monoisotopic Mass167.058243149 g/mol
Topological Polar Surface Area70.2 Ų
Heavy Atom Count12
Formal Charge0
Complexity205
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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