1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,5-dimethyl-3-nitrobenzoic acid

2.1.2 InChI

InChI=1S/C9H9NO4/c1-5-3-7(9(11)12)6(2)8(4-5)10(13)14/h3-4H,1-2H3,(H,11,12)

2.1.3 InChI Key

CXGZFDGAQVAGHA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=C(C(=C1)[N+](=O)[O-])C)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 27022-97-5

2. 2,5-dimethyl-3-nitrobenzoicacid

3. Benzoic Acid,2,5-dimethyl-3-nitro-

4. Benzoic Acid, 2,5-dimethyl-3-nitro-

5. Nsc85207

6. Nciopen2_001010

7. Schembl6830067

8. Dtxsid70292738

9. Zinc1752319

10. Mfcd02258778

11. Nsc-85207

12. Akos006277454

13. As-36806

14. Da-27184

15. Cs-0131340

16. Ft-0717204

17. A929635

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₉NO₄
Molecular Weight	195.17 g/mol
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	195.05315777 g/mol
Monoisotopic Mass	195.05315777 g/mol
Topological Polar Surface Area	83.1 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	248
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 27022-97-5