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CHEMISTRY

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Chemistry

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Also known as: 17106-13-7, 2,4-dimethylpyrrole-3-carboxylic acid, 2,4-dimethylpyrrole-3-carboxylicacid, 1h-pyrrole-3-carboxylic acid, 2,4-dimethyl-, Chembl4646068, Schembl1082810

Molecular Formula

C₇H₉NO₂

Molecular Weight

139.15 g/mol

InChI Key

XBPJVSRTTKVMEN-UHFFFAOYSA-N

CAS 17106-13-7

1 2D Structure

CAS 17106-13-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,4-dimethyl-1H-pyrrole-3-carboxylic acid

2.1.2 InChI

InChI=1S/C7H9NO2/c1-4-3-8-5(2)6(4)7(9)10/h3,8H,1-2H3,(H,9,10)

2.1.3 InChI Key

XBPJVSRTTKVMEN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CNC(=C1C(=O)O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 17106-13-7

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

3. 2,4-dimethylpyrrole-3-carboxylicacid

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

5. Chembl4646068

6. Schembl1082810

7. Dtxsid90388521

8. Bdbm50543170

9. Mfcd09750426

10. Zinc15121070

11. Akos006328575

12. Cs-w007083

13. Sb62260

14. Ac-30618

15. As-62652

16. Db-011936

17. Ft-0648436

18. D77678

19. 2,4-dimethyl-1h-pyrrole-3-carboxylic Acid, Aldrichcpr

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₇H₉NO₂
Molecular Weight	139.15 g/mol
XLogP3	1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	139.063328530 g/mol
Monoisotopic Mass	139.063328530 g/mol
Topological Polar Surface Area	53.1 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	147
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

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