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Also known as: 42288-26-6, 2-(4-cyanophenylamino)acetic acid, 2-((4-cyanophenyl)amino)acetic acid, N-(4-cyano-phenyl)-glycine, N-(4-cyanophenyl)-glycine, 2-(4-cyanoanilino)acetic acid
Molecular Formula
C9H8N2O2
Molecular Weight
176.17  g/mol
InChI Key
KJRQMXRCZULRHF-UHFFFAOYSA-N

CAS 42288-26-6
1 2D Structure

CAS 42288-26-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-(4-cyanoanilino)acetic acid
2.1.2 InChI
InChI=1S/C9H8N2O2/c10-5-7-1-3-8(4-2-7)11-6-9(12)13/h1-4,11H,6H2,(H,12,13)
2.1.3 InChI Key
KJRQMXRCZULRHF-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=CC=C1C#N)NCC(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 42288-26-6

2. 2-(4-cyanophenylamino)acetic Acid

3. 2-((4-cyanophenyl)amino)acetic Acid

4. N-(4-cyano-phenyl)-glycine

5. N-(4-cyanophenyl)-glycine

6. 2-(4-cyanoanilino)acetic Acid

7. 2-[(4-cyanophenyl)amino]acetic Acid

8. Glycine, N-(4-cyanophenyl)-

9. Mfcd01464022

10. [(4-cyanophenyl)amino]acetic Acid

11. N-(p-cyanophenyl)-glycine

12. Oprea1_114543

13. Schembl361315

14. (4-cyano-phenylamino)acetic Acid

15. Dtxsid80355883

16. Zinc332337

17. (4-cyano-phenylamino)-acetic Acid

18. Bcp04527

19. Cs-d0913

20. 2-(4-cyanophenylamino) Acetic Acid

21. Sc3501

22. Akos000218605

23. Ac-7903

24. Fs-3199

25. Hy-77519

26. Sy021403

27. Db-003865

28. Am20090750

29. Bb 0253985

30. Ft-0647115

31. En300-52080

32. 288c266

33. Q-102527

2.3 Create Date
2005-07-08
3 Chemical and Physical Properties
Molecular Weight 176.17 g/mol
Molecular Formula C9H8N2O2
XLogP30.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass176.058577502 g/mol
Monoisotopic Mass176.058577502 g/mol
Topological Polar Surface Area73.1 Ų
Heavy Atom Count13
Formal Charge0
Complexity223
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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