1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-acetamido-2-methylbenzoic acid

2.1.2 InChI

InChI=1S/C10H11NO3/c1-6-5-8(11-7(2)12)3-4-9(6)10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14)

2.1.3 InChI Key

AQPDTYYKDYMCTH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC(=C1)NC(=O)C)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 103204-69-9

2. Benzoic Acid, 4-(acetylamino)-2-methyl-

3. 4-(acetylamino)-2-methylbenzoic Acid

4. 4-acetamido-2-methyl-benzoic Acid

5. Mfcd02258874

6. 4-acetamido-o-toluic Acid

7. Schembl377804

8. 4-acetamido-2-methylbenzoicacid

9. 4'-acetamido-2-methylbenzoicacid

10. Dtxsid50370624

11. Zinc404118

12. 4-acetylamino-2-methylbenzoic Acid

13. Act08036

14. 4-acetylamino-2-methyl-benzoic Acid

15. Akos009159401

16. N-acetyl-4-amino-2-methyl-benzoic Acid

17. 4-acetamido-2-methylbenzoic Acid, 96%

18. Benzoic Acid,4-(acetylamino)-2-methyl-

19. Bp-10615

20. Ps-11353

21. Cs-0186930

22. D88534

23. Ae-562/43460584

24. 2-({2-oxo-2-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazino]ethyl}thio)aceticacid

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₁NO₃
Molecular Weight	193.20 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	193.07389321 g/mol
Monoisotopic Mass	193.07389321 g/mol
Topological Polar Surface Area	66.4 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	240
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

CAS 103204-69-9