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Molecule
Flumequine
CAS: 42835-25-6 · C14H12FNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 42835-25-6
- Molecular Formula
- C14H12FNO3
- Molecular Mass
- 261.25 g/mol
Identifiers
CAS Registry Number
42835-25-6
SMILES
CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23
InChI Key
DPSPPJIUMHPXMA-UHFFFAOYSA-N
InChI
InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)
Names and Synonyms
- Flumequine Synonym
- 1H,5H-Benzo[ij]quinolizine-2-carboxylic acid, 9-fluoro-6,7-dihydro-5-methyl-1-oxo- Synonym
- 9-Fluoro-6,7-dihydro-5-methyl-1-oxo-1H,5H-benzo[ij]quinolizine-2-carboxylic acid Synonym
- R 802 Synonym
- Flumequine Synonym
- Imequyl Synonym
- Flumix Synonym
- Flumisol Synonym
- Flumiquil Synonym
- R 802 (bactericide) Synonym
- Flumigal Synonym
- Apurone Synonym
- Fantacin Synonym
- Firestop Synonym
- (±)-Flumequine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.25 g/mol | CAS Common Chemistry |
| 261.252 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN2C=3C(=CC(F)=CC3CCC2C)C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=DPSPPJIUMHPXMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 253-255 °C | CAS Common Chemistry |
| Name | Flumequine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.300000000000004 Ų | RDKit |
| 59.3 Ų | RDKit | |
| LogP | 2.346 | RDKit |
| Molar Refractivity | 68.15730000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 261.080121464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 261.25 g/mol. Edit any field — others recompute live.
