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Ethyl 8-Fluoro-4-Oxo-1,4-Dihydroquinoline-3-Carboxylate
CAS: 71083-06-2 | C12H10FNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
71083-06-2
Molecular Formula:
C12H10FNO3
Molecular Mass:
235.21 g/mol
Names and Synonyms:
Ethyl 8-Fluoro-4-Oxo-1,4-Dihydroquinoline-3-Carboxylate
3-Quinolinecarboxylic acid, 8-fluoro-1,4-dihydro-4-oxo-, ethyl ester
Ethyl 8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
Identifiers:
SMILES:
CCOC(=O)c1c[nH]c2c(F)cccc2c1=O
InChI:
InChI=1S/C12H10FNO3/c1-2-17-12(16)8-6-14-10-7(11(8)15)4-3-5-9(10)13/h3-6H,2H2,1H3,(H,14,15)
Key Properties
Melting Point
178 °C @ Solvent: Toluene
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 | 235.21 g/mol | CAS Common Chemistry |
| 235.21399999999997 g/mol | RDKit | |
| 235.0644714 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CNC=2C(F)=CC=CC2C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C12H10FNO3/c1-2-17-12(16)8-6-14-10-7(11(8)15)4-3-5-9(10)13/h3-6H,2H2,1H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=MPUYCZQHTGRPNE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178 °C @ Solvent: Toluene | CAS Common Chemistry |
| Name | Ethyl 8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.160000000000004 Ų | RDKit |
| LogP | 1.8438999999999999 | RDKit |
| Molar Refractivity | 60.48320000000001 | RDKit |
