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Molecule
Methyl 6-Quinolinecarboxylate
CAS: 38896-30-9 · C11H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38896-30-9
- Molecular Formula
- C11H9NO2
- Molecular Mass
- 187.20 g/mol
Identifiers
CAS Registry Number
38896-30-9
SMILES
COC(=O)c1ccc2ncccc2c1
InChI Key
XSRWQTDEIOHXSL-UHFFFAOYSA-N
InChI
InChI=1S/C11H9NO2/c1-14-11(13)9-4-5-10-8(7-9)3-2-6-12-10/h2-7H,1H3
Names and Synonyms
- Methyl 6-Quinolinecarboxylate Synonym
- 6-Quinolinecarboxylic acid, methyl ester Synonym
- Methyl 6-quinolinecarboxylate Synonym
- 6-Carbomethoxyquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.20 g/mol | CAS Common Chemistry |
| 187.198 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C2N=CC=CC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9NO2/c1-14-11(13)9-4-5-10-8(7-9)3-2-6-12-10/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XSRWQTDEIOHXSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85-86 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | Methyl 6-quinolinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| 38.66 Ų | chempirical lib | |
| LogP | 2.0214 | RDKit |
| Molar Refractivity | 53.08250000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 187.063328528 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 |
|---|
200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 187.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H9NO2.
