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Molecule
Nitroxoline
CAS: 4008-48-4 · C9H6N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4008-48-4
- Molecular Formula
- C9H6N2O3
- Molecular Mass
- 190.16 g/mol
Identifiers
CAS Registry Number
4008-48-4
SMILES
O=[N+]([O-])c1ccc(O)c2ncccc12
InChI Key
RJIWZDNTCBHXAL-UHFFFAOYSA-N
InChI
InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H
Names and Synonyms
- Nitroxoline Synonym
- 8-Quinolinol, 5-nitro- Synonym
- 5-Nitro-8-quinolinol Synonym
- 8-Hydroxy-5-nitroquinoline Synonym
- 5-Nitro-8-hydroxyquinoline Synonym
- Nitroxoline Synonym
- Nibiol Synonym
- Nitroxolin Synonym
- 5-Nitro-8-oxyquinoline Synonym
- 5-Nitro-8-oxychinoline Synonym
- 5NOK Synonym
- Noxibiol Synonym
- 5-Nitroxine Synonym
- BAS 58 Synonym
- 5-Nitrox Synonym
- A 82 Synonym
- NSC 74947 Synonym
- NSC 74948 Synonym
- 5-(Hydroxyl[oxido]amino)-8-hydroxyquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.16 g/mol | CAS Common Chemistry |
| 190.158 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC(O)=C2N=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H | CAS Common Chemistry |
| InChI Key | InChIKey=RJIWZDNTCBHXAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180 °C | CAS Common Chemistry |
| Name | Nitroxoline | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 76.26 Ų | RDKit |
| 70.89 Ų | chempirical lib | |
| LogP | 1.8485999999999996 | RDKit |
| 1.8486 | RDKit | |
| Molar Refractivity | 50.062200000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 190.037842052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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20
0 ppm
| 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.
External Resources
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MW = 190.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6N2O3.
