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Molecule
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
Identifiers
CAS Registry Number
35202-54-1
SMILES
COc1cc2c(cc1OC)C(C#N)C2
InChI Key
HJTHVTHXHHFXMJ-UHFFFAOYSA-N
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
Names and Synonyms
- 3,4-Dimethoxybicyclo[4.2.0]Octa-1,3,5-Triene-7-Carbonitrile Synonym
- Bicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile, 3,4-dimethoxy- Synonym
- 3,4-Dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile Synonym
- 1-Cyano-4,5-dimethoxybenzocyclobutene Synonym
- 4,5-Dimethoxy-1-benzocyclobutenecarbonitrile Synonym
- 1,2-Dihydro-4,5-dimethoxybenzocyclobutene-1-carbonitrile Synonym
- NSC 154410 Synonym
- 4,5-Dimethoxy-1-cyanobenzocyclobutane Synonym
- 3,4-Dimethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.21 g/mol | CAS Common Chemistry |
| 189.21399999999997 g/mol | RDKit | |
| 189.214 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 |
| 1.8671 | RDKit | |
| Molar Refractivity | 51.60400000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 189.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 189.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H11NO2.
