Back to Search
Molecule
7-Chloro-1-Ethyl-6-Fluoro-1,4-Dihydro-4-Oxoquinoline-3-Carboxylic Acid
CAS: 68077-26-9 · C12H9ClFNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 68077-26-9
- Molecular Formula
- C12H9ClFNO3
- Molecular Mass
- 269.66 g/mol
Identifiers
CAS Registry Number
68077-26-9
SMILES
CCn1cc(C(=O)O)c(=O)c2cc(F)c(Cl)cc21
InChI Key
WNNSMMJBBOPPOT-UHFFFAOYSA-N
InChI
InChI=1S/C12H9ClFNO3/c1-2-15-5-7(12(17)18)11(16)6-3-9(14)8(13)4-10(6)15/h3-5H,2H2,1H3,(H,17,18)
Names and Synonyms
- 7-Chloro-1-Ethyl-6-Fluoro-1,4-Dihydro-4-Oxoquinoline-3-Carboxylic Acid Synonym
- 3-Quinolinecarboxylic acid, 7-chloro-1-ethyl-6-fluoro-1,4-dihydro-4-oxo- Synonym
- 7-Chloro-1-ethyl-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid Synonym
- CGA 78039 Synonym
- 7-Chloro-1-ethyl-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid Synonym
- 7-Chloro-1,4-dihydro-1-ethyl-6-fluoro-4-oxo-3-quinolinecarboxylic acid Synonym
- M 193324 Synonym
- 1-Ethyl-7-chloro-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid Synonym
- 1-Ethyl-1,4-dihydro-4-oxo-6-fluoro-7-chloro-3-quinolinecarboxylic acid Synonym
- 7-Chloro-1-ethyl-6-fluoroquinolin-4-one-3-carboxylic acid Synonym
- 7-Chloro-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid Synonym
- 1-Ethyl-6-fluoro-7-chloro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid Synonym
- 1-Ethyl-6-fluoro-7-chloro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.66 g/mol | CAS Common Chemistry |
| 269.659 g/mol | RDKit | |
| 269.656 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CN(C2=CC(Cl)=C(F)C=C2C1=O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H9ClFNO3/c1-2-15-5-7(12(17)18)11(16)6-3-9(14)8(13)4-10(6)15/h3-5H,2H2,1H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=WNNSMMJBBOPPOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 208-210 °C | CAS Common Chemistry |
| Name | 7-Chloro-1-ethyl-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.300000000000004 Ų | RDKit |
| 59.3 Ų | RDKit | |
| LogP | 2.5121 | RDKit |
| Molar Refractivity | 65.8093 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 269.02549904800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 269.66 g/mol. Edit any field — others recompute live.
