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Molecule
5-Nitroso-8-Hydroxyquinoline
CAS: 3565-26-2 · C9H6N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3565-26-2
- Molecular Formula
- C9H6N2O2
- Molecular Mass
- 174.16 g/mol
Identifiers
CAS Registry Number
3565-26-2
SMILES
O=Nc1ccc(O)c2ncccc12
InChI Key
RZWRYPGAUIOOMK-UHFFFAOYSA-N
InChI
InChI=1S/C9H6N2O2/c12-8-4-3-7(11-13)6-2-1-5-10-9(6)8/h1-5,12H
Names and Synonyms
- 5-Nitroso-8-Hydroxyquinoline Systematic Name
- 8-Quinolinol, 5-nitroso- Synonym
- 5-Nitroso-8-quinolinol Synonym
- Hydron III Synonym
- 5-Nitroso-8-hydroxyquinoline Synonym
- 5-Nitrosooxine Synonym
- 8-Hydroxy-5-nitrosoquinoline Synonym
- NSC 3852 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.16 g/mol | CAS Common Chemistry |
| 174.159 g/mol | RDKit | |
| Canonical SMILES | O=NC=1C=CC(O)=C2N=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6N2O2/c12-8-4-3-7(11-13)6-2-1-5-10-9(6)8/h1-5,12H | CAS Common Chemistry |
| InChI Key | InChIKey=RZWRYPGAUIOOMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 234-236 °C | CAS Common Chemistry |
| Name | 5-Nitroso-8-hydroxyquinoline | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.55 Ų | RDKit |
| 62.02 Ų | chempirical lib | |
| LogP | 2.3383000000000003 | RDKit |
| 2.3383 | RDKit | |
| Molar Refractivity | 48.862800000000014 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 2 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 174.042927432 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
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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 = 174.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6N2O2.
