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Molecule
3,4-Dihydro-6,7-Dimethoxyisoquinoline
CAS: 3382-18-1 · C11H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3382-18-1
- Molecular Formula
- C11H13NO2
- Molecular Mass
- 191.23 g/mol
Identifiers
CAS Registry Number
3382-18-1
SMILES
COc1cc2c(cc1OC)CCN=C2
InChI Key
NSLJVQUDZCZJLK-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h5-7H,3-4H2,1-2H3
Names and Synonyms
- 3,4-Dihydro-6,7-Dimethoxyisoquinoline Synonym
- Isoquinoline, 3,4-dihydro-6,7-dimethoxy- Synonym
- 3,4-Dihydro-6,7-dimethoxyisoquinoline Synonym
- 6,7-Dimethoxy-3,4-dihydroisoquinoline Synonym
- 3,4-Dihydrobackebergine Synonym
- Dehydroheliamine Synonym
- NSC 627588 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.23 g/mol | CAS Common Chemistry |
| 191.22999999999996 g/mol | RDKit | |
| Boiling Point | 205-208 °C | CAS Common Chemistry |
| Canonical SMILES | N1=CC=2C=C(OC)C(OC)=CC2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h5-7H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NSLJVQUDZCZJLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4-Dihydro-6,7-dimethoxyisoquinoline | 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 | 30.82 Ų | RDKit |
| LogP | 1.6788 | RDKit |
| 1.74 | chempirical lib | |
| Molar Refractivity | 55.71100000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 191.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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.
External Resources
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MW = 191.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13NO2.
