Back to Search
Ethyl 4-Hydroxy-2-Oxo-1,2-Dihydroquinoline-3-Carboxylate
CAS: 40059-53-8 | C12H11NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40059-53-8
Molecular Formula:
C12H11NO4
Molecular Mass:
233.22 g/mol
Names and Synonyms:
Ethyl 4-Hydroxy-2-Oxo-1,2-Dihydroquinoline-3-Carboxylate
3-Quinolinecarboxylic acid, 1,2-dihydro-4-hydroxy-2-oxo-, ethyl ester
3-Ethoxycarbonyl-2,4-dihydroxyquinoline
Ethyl 4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylate
3-Carbethoxy-4-hydroxy-2-quinolone
Identifiers:
SMILES:
CCOC(=O)c1c(O)nc2ccccc2c1O
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)
Key Properties
Melting Point
208 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.22 g/mol | CAS Common Chemistry |
| 233.22299999999998 g/mol | RDKit | |
| 233.068807832 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 |
| LogP | 1.8226999999999998 | RDKit |
| Molar Refractivity | 61.02910000000003 | RDKit |
