Back to Search
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
Names and Synonyms:
Nitroxoline
8-Quinolinol, 5-nitro-
5-Nitro-8-quinolinol
8-Hydroxy-5-nitroquinoline
5-Nitro-8-hydroxyquinoline
Nitroxoline
Nibiol
Nitroxolin
5-Nitro-8-oxyquinoline
5-Nitro-8-oxychinoline
5NOK
Noxibiol
5-Nitroxine
BAS 58
5-Nitrox
A 82
NSC 74947
NSC 74948
5-(Hydroxyl[oxido]amino)-8-hydroxyquinoline
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(O)c2ncccc12
InChI:
InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H
Key Properties
Melting Point
180 °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 | 190.16 g/mol | CAS Common Chemistry |
| 190.158 g/mol | RDKit | |
| 190.037842052 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 |
| LogP | 1.8485999999999996 | RDKit |
| Molar Refractivity | 50.062200000000026 | RDKit |
