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Also known as: 35202-54-1, 3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile, 1-cyano-4,5-dimethoxybenzocyclobutene, 4,5-dimethoxy-1-benzocyclobutenecarbonitrile, 3,4-dimethoxybicyclo(4.2.0)octa-1,3,5-triene-7-carbonitrile, Bicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile, 3,4-dimethoxy-
Molecular Formula
C11H11NO2
Molecular Weight
189.21  g/mol
InChI Key
HJTHVTHXHHFXMJ-UHFFFAOYSA-N

CAS 35202-54-1
1 2D Structure

CAS 35202-54-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile
2.1.2 InChI
InChI=1S/C11H11NO2/c1-13-10-4-7-3-8(6-12)9(7)5-11(10)14-2/h4-5,8H,3H2,1-2H3
2.1.3 InChI Key
HJTHVTHXHHFXMJ-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC1=C(C=C2C(CC2=C1)C#N)OC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 35202-54-1

2. 3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile

3. 1-cyano-4,5-dimethoxybenzocyclobutene

4. 4,5-dimethoxy-1-benzocyclobutenecarbonitrile

5. 3,4-dimethoxybicyclo(4.2.0)octa-1,3,5-triene-7-carbonitrile

6. Bicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile, 3,4-dimethoxy-

7. Nsc154410

8. Mfcd01846132

9. Nsc 154410

10. Schembl333286

11. Dtxsid301020939

12. Bcp10456

13. Bbl029490

14. Stl250406

15. Akos004907934

16. Ds-1889

17. Nsc-154410

18. 4,5-dimethoxy-1-cyano-benzocyclobutane

19. Ac-22607

20. Sy053303

21. Db-069165

22. Am20090736

23. Cs-0097967

24. D4485

25. Ft-0659839

26. 202d541

27. J-514095

28. 4,5-dimethoxy-1,2-dihydrocyclobutabenzene-1-carbonitrile

29. 3,4-dimethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 189.21 g/mol
Molecular Formula C11H11NO2
XLogP30.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass189.078978594 g/mol
Monoisotopic Mass189.078978594 g/mol
Topological Polar Surface Area42.2 Ų
Heavy Atom Count14
Formal Charge0
Complexity257
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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