CAS 35202-54-1

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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

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 Formula	C₁₁H₁₁NO₂
Molecular Weight	189.21 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	189.078978594 g/mol
Monoisotopic Mass	189.078978594 g/mol
Topological Polar Surface Area	42.2 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	257
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1