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Molecule
Ethyl 4-Hydroxy-2-Oxo-1,2-Dihydroquinoline-3-Carboxylate
CAS: 40059-53-8 · C12H11NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40059-53-8
- Molecular Formula
- C12H11NO4
- Molecular Mass
- 233.22 g/mol
Identifiers
CAS Registry Number
40059-53-8
SMILES
CCOC(=O)c1c(O)nc2ccccc2c1O
InChI Key
LGLPFJDOUVCBNP-UHFFFAOYSA-N
InChI
InChI=1S/C12H11NO4/c1-2-17-12(16)9-10(14)7-5-3-4-6-8(7)13-11(9)15/h3-6H,2H2,1H3,(H2,13,14,15)
Names and Synonyms
- Ethyl 4-Hydroxy-2-Oxo-1,2-Dihydroquinoline-3-Carboxylate Synonym
- 3-Quinolinecarboxylic acid, 1,2-dihydro-4-hydroxy-2-oxo-, ethyl ester Synonym
- 3-Ethoxycarbonyl-2,4-dihydroxyquinoline Synonym
- Ethyl 4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylate Synonym
- 3-Carbethoxy-4-hydroxy-2-quinolone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.22 g/mol | CAS Common Chemistry |
| 233.22299999999998 g/mol | RDKit | |
| 233.223 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=1C(=O)NC=2C=CC=CC2C1O | CAS Common Chemistry |
| InChI | InChI=1S/C12H11NO4/c1-2-17-12(16)9-10(14)7-5-3-4-6-8(7)13-11(9)15/h3-6H,2H2,1H3,(H2,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=LGLPFJDOUVCBNP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 208 °C | CAS Common Chemistry |
| Name | Ethyl 4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.65 Ų | RDKit |
| 79.12 Ų | chempirical lib | |
| LogP | 1.8226999999999998 | RDKit |
| 1.8227 | RDKit | |
| Molar Refractivity | 61.02910000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 233.068807832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 233.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H11NO4.
