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3,4-Dimethoxybicyclo[4.2.0]Octa-1,3,5-Triene-7-Carbonitrile
CAS: 35202-54-1 | C11H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35202-54-1
Molecular Formula:
C11H11NO2
Molecular Mass:
189.21 g/mol
Names and Synonyms:
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-
3,4-Dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile
1-Cyano-4,5-dimethoxybenzocyclobutene
4,5-Dimethoxy-1-benzocyclobutenecarbonitrile
1,2-Dihydro-4,5-dimethoxybenzocyclobutene-1-carbonitrile
NSC 154410
4,5-Dimethoxy-1-cyanobenzocyclobutane
3,4-Dimethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile
Identifiers:
SMILES:
COc1cc2c(cc1OC)C(C#N)C2
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
Key Properties
Melting Point
79-81 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.21 g/mol | CAS Common Chemistry |
| 189.21399999999997 g/mol | RDKit | |
| 189.078978592 g/mol | RDKit | |
| Canonical SMILES | N#CC1C2=CC(OC)=C(OC)C=C2C1 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=HJTHVTHXHHFXMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79-81 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 3,4-Dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.25 Ų | RDKit |
| LogP | 1.8670799999999999 | RDKit |
| Molar Refractivity | 51.60400000000003 | RDKit |
