CAS 41263-74-5

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Also known as: 41263-74-5, 4-methylamino-3-nitrobenzoic acid, 4-methylamino-3-nitro-benzoic acid, Benzoic acid, 4-(methylamino)-3-nitro-, Mfcd00464322, 4-(methylamino)-3-nitrobenzoicacid

Molecular Formula

C₈H₈N₂O₄

Molecular Weight

196.16 g/mol

InChI Key

KSMLIIWEQBYUKA-UHFFFAOYSA-N

1 2D Structure

CAS 41263-74-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(methylamino)-3-nitrobenzoic acid

2.1.2 InChI

InChI=1S/C8H8N2O4/c1-9-6-3-2-5(8(11)12)4-7(6)10(13)14/h2-4,9H,1H3,(H,11,12)

2.1.3 InChI Key

KSMLIIWEQBYUKA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CNC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 41263-74-5

2. 4-methylamino-3-nitrobenzoic Acid

3. 4-methylamino-3-nitro-benzoic Acid

4. Benzoic Acid, 4-(methylamino)-3-nitro-

5. Mfcd00464322

6. 4-(methylamino)-3-nitrobenzoicacid

7. Nsc 138300

8. Nsc138300

9. Lead(ii)fluoride

10. Schembl321911

11. Chembl237731

12. Dtxsid20300675

13. 3-nitro-4-methylaminobenzoic Acid

14. 4-methylamino-3-nitro Benzoicacid

15. 4-methylamino-3-nitro Benzoic Acid

16. Bcp08906

17. Zinc3887891

18. Ac-596

19. Akos000214826

20. Akos015965483

21. Cs-w002629

22. Ds-1047

23. Nsc-138300

24. Bp-30015

25. Sy009730

26. Db-070164

27. A6844

28. Am20061057

29. Bb 0218125

30. Ft-0647367

31. M2423

32. En300-09753

33. 263m745

34. Ae-641/04642006

35. A1-00098

36. J-513766

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₈N₂O₄
Molecular Weight	196.16 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	196.04840674 g/mol
Monoisotopic Mass	196.04840674 g/mol
Topological Polar Surface Area	95.2 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	238
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