CAS 26961-27-3

1 2D Structure

CAS 26961-27-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-4,5-dimethoxybenzonitrile

2.1.2 InChI

InChI=1S/C9H10N2O2/c1-12-8-3-6(5-10)7(11)4-9(8)13-2/h3-4H,11H2,1-2H3

2.1.3 InChI Key

BJAYMNUBIULRMF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=C(C(=C1)C#N)N)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 26961-27-3

2. 6-aminoveratronitrile

3. 2-cyano-4,5-dimethoxyaniline

4. Benzonitrile, 2-amino-4,5-dimethoxy-

5. Mfcd00058682

6. 4-amino-5-cyanoveratrole

7. 2-amino-4,5-dimethoxy-benzonitrile

8. Chemdiv3_011209

9. Schembl82833

10. Dtxsid80352892

11. Bjaymnubiulrmf-uhfffaoysa-n

12. 3,4-dimethoxy-6-aminobenzonitrile

13. 4,5-dimethoxy-2-aminobenzonitrile

14. Hms1504n11

15. Stk776272

16. Akos001848887

17. Ac-4017

18. Am61875

19. Cs-w017332

20. Mb00492

21. Ps-6197

22. Idi1_028767

23. Sy017622

24. Db-047069

25. A20898

26. Aq-358/42003062

27. J-016632

28. Brd-k14422341-001-01-1

29. Inchi=1/c9h10n2o2/c1-12-8-3-6(5-10)7(11)4-9(8)13-2/h3-4h,11h2,1-2h

2.3 Create Date

2005-07-08

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₀N₂O₂
Molecular Weight	178.19 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	68.3
Heavy Atom Count	13
Formal Charge	0
Complexity	211
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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