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Fluoroquinolonic Acid
CAS: 86393-33-1 | C13H9ClFNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86393-33-1
Molecular Formula:
C13H9ClFNO3
Molecular Mass:
281.67 g/mol
Names and Synonyms:
Fluoroquinolonic Acid
3-Quinolinecarboxylic acid, 7-chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-
7-Chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid
7-Chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid
1-Cyclopropyl-6-fluoro-7-chloro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid
7-Chloro-1-cyclopropyl-6-fluoro-3-carboxy-1,4-dihydro-4-oxoquinoline
1-Cyclopropyl-7-chloro-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid
1-Cyclopropyl-1,4-dihydro-4-oxo-6-fluoro-7-chloro-3-quinolinecarboxylic acid
1-Cyclopropyl-6-fluoro-7-chloro-1,4-dihydro-4-oxoquinolin-3-carboxylic acid
7-Chloro-1-cyclopropyl-6-fluoroquinolin-4-one-3-carboxylic acid
Fluoroquinolonic acid
7-Chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid
Identifiers:
SMILES:
O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O
InChI:
InChI=1S/C13H9ClFNO3/c14-9-4-11-7(3-10(9)15)12(17)8(13(18)19)5-16(11)6-1-2-6/h3-6H,1-2H2,(H,18,19)
Key Properties
Melting Point
245-246 °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 | 281.67 g/mol | CAS Common Chemistry |
| 281.02549904800003 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C2=CC(Cl)=C(F)C=C2C1=O)C3CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9ClFNO3/c14-9-4-11-7(3-10(9)15)12(17)8(13(18)19)5-16(11)6-1-2-6/h3-6H,1-2H2,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=ISPVACVJFUIDPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245-246 °C | CAS Common Chemistry |
| Name | Fluoroquinolonic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.3 Ų | RDKit |
| LogP | 2.8271000000000015 | RDKit |
| Molar Refractivity | 68.4063 | RDKit |
