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Molecule
Fluoroquinolonic Acid
CAS: 86393-33-1 · C13H9ClFNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86393-33-1
- Molecular Formula
- C13H9ClFNO3
- Molecular Mass
- 281.67 g/mol
Identifiers
CAS Registry Number
86393-33-1
SMILES
O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O
InChI Key
ISPVACVJFUIDPD-UHFFFAOYSA-N
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)
Names and Synonyms
- Fluoroquinolonic Acid Common Name
- 3-Quinolinecarboxylic acid, 7-chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo- Synonym
- 7-Chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid Synonym
- 7-Chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid Synonym
- 1-Cyclopropyl-6-fluoro-7-chloro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid Synonym
- 7-Chloro-1-cyclopropyl-6-fluoro-3-carboxy-1,4-dihydro-4-oxoquinoline Synonym
- 1-Cyclopropyl-7-chloro-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid Synonym
- 1-Cyclopropyl-1,4-dihydro-4-oxo-6-fluoro-7-chloro-3-quinolinecarboxylic acid Synonym
- 1-Cyclopropyl-6-fluoro-7-chloro-1,4-dihydro-4-oxoquinolin-3-carboxylic acid Synonym
- 7-Chloro-1-cyclopropyl-6-fluoroquinolin-4-one-3-carboxylic acid Synonym
- Fluoroquinolonic acid Synonym
- 7-Chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.67 g/mol | CAS Common Chemistry |
| 281.667 g/mol | chempirical lib | |
| 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 |
| 2 | 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 |
| 2.8271 | RDKit | |
| Molar Refractivity | 68.4063 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 281.02549904800003 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.
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MW = 281.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H9ClFNO3.
