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Molecule
Mecarbinate
CAS: 15574-49-9 · C13H15NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15574-49-9
- Molecular Formula
- C13H15NO3
- Molecular Mass
- 233.27 g/mol
Identifiers
CAS Registry Number
15574-49-9
SMILES
CCOC(=O)c1c(C)n(C)c2ccc(O)cc12
InChI Key
YTBNTDMBGXAOCG-UHFFFAOYSA-N
InChI
InChI=1S/C13H15NO3/c1-4-17-13(16)12-8(2)14(3)11-6-5-9(15)7-10(11)12/h5-7,15H,4H2,1-3H3
Names and Synonyms
- Mecarbinate Synonym
- 1H-Indole-3-carboxylic acid, 5-hydroxy-1,2-dimethyl-, ethyl ester Synonym
- Indole-3-carboxylic acid, 5-hydroxy-1,2-dimethyl-, ethyl ester Synonym
- Ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate Synonym
- Mecarbinate Synonym
- Dimecarbine Synonym
- 1,2-Dimethyl-3-carbethoxy-5-hydroxyindole Synonym
- Ba 2676 Synonym
- Dimecarbin Synonym
- 3-(Ethoxycarbonyl)-5-hydroxy-1,2-dimethylindole Synonym
- Ethyl 5-hydroxy-1,2-dimethyl-1H-indole-3-carboxylate Synonym
- Dimekarbin Synonym
- 1,2-Dimethyl-3-carbethoxy-5-oxyindole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.27 g/mol | CAS Common Chemistry |
| 233.267 g/mol | RDKit | |
| 234.275 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C=1C=2C=C(O)C=CC2N(C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H15NO3/c1-4-17-13(16)12-8(2)14(3)11-6-5-9(15)7-10(11)12/h5-7,15H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YTBNTDMBGXAOCG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 207-208 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | Mecarbinate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 51.46 Ų | RDKit |
| LogP | 2.36902 | RDKit |
| 2.369 | RDKit | |
| Molar Refractivity | 65.27730000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| Exact Mass | 233.10519334 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 233.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H15NO3.
