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Molecule
3-Quinolinecarboxylic Acid, 1-Ethyl-6-Fluoro-1,4-Dihydro-4-Oxo-7-(1-Piperazinyl)-, Compd. With 3-Pyridinecarboxylic Acid (1:1)
CAS: 118803-81-9 · C22H23FN4O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 118803-81-9
- Molecular Formula
- C22H23FN4O5
- Molecular Mass
- 442.45 g/mol
Identifiers
CAS Registry Number
118803-81-9
SMILES
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.O=C(O)c1cccnc1
InChI Key
WRIFLTAYLRDENF-UHFFFAOYSA-N
InChI
InChI=1S/C16H18FN3O3.C6H5NO2/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20;8-6(9)5-2-1-3-7-4-5/h7-9,18H,2-6H2,1H3,(H,22,23);1-4H,(H,8,9)
Names and Synonyms
- 3-Quinolinecarboxylic Acid, 1-Ethyl-6-Fluoro-1,4-Dihydro-4-Oxo-7-(1-Piperazinyl)-, Compd. With 3-Pyridinecarboxylic Acid (1:1) Synonym
- 3-Quinolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-, compd. with 3-pyridinecarboxylic acid (1:1) Synonym
- 3-Quinolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-, mono-3-pyridinecarboxylate Synonym
- 3-Pyridinecarboxylic acid, mono[1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylate] Synonym
- Norfloxacin nicotinate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 442.45 g/mol | CAS Common Chemistry |
| 442.4470000000001 g/mol | RDKit | |
| 442.447 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=NC=CC1.O=C(O)C1=CN(C2=CC(=C(F)C=C2C1=O)N3CCNCC3)CC | CAS Common Chemistry |
| InChI | InChI=1S/C16H18FN3O3.C6H5NO2/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20;8-6(9)5-2-1-3-7-4-5/h7-9,18H,2-6H2,1H3,(H,22,23);1-4H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=WRIFLTAYLRDENF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Quinolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-, compd. with 3-pyridinecarboxylic acid (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 124.76000000000002 Ų | RDKit |
| 124.76 Ų | RDKit | |
| 131.07 Ų | chempirical lib | |
| LogP | 2.0481 | RDKit |
| 2.15 | chempirical lib | |
| Molar Refractivity | 117.07830000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 442.165248056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 442.45 g/mol. Edit any field — others recompute live.
