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Molecule
2-Hydroxypyridine N-Oxide
CAS: 13161-30-3 · C5H5NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13161-30-3
- Molecular Formula
- C5H5NO2
- Molecular Mass
- 111.10 g/mol
Identifiers
CAS Registry Number
13161-30-3
SMILES
[O-][n+]1ccccc1O
InChI Key
JVHZMYAXZUIZKS-UHFFFAOYSA-N
InChI
InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,7H
Names and Synonyms
- 2-Hydroxypyridine N-Oxide Systematic Name
- 2-Pyridinol, 1-oxide Synonym
- 2-Hydroxypyridine 1-oxide Synonym
- 2-Hydroxypyridine N-oxide Synonym
- NSC 406972 Synonym
- Oxypyrion Synonym
- 2-Pyridinol N-oxide Synonym
- 1-Oxypyridin-2-ol Synonym
- 2-Hydroxypyridin-1-ium-1-olate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.10 g/mol | CAS Common Chemistry |
| 111.09999999999998 g/mol | RDKit | |
| 111.1 g/mol | RDKit | |
| Canonical SMILES | O=N=1C=CC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,7H | CAS Common Chemistry |
| InChI Key | InChIKey=JVHZMYAXZUIZKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149-151 °C | CAS Common Chemistry |
| Name | 2-Hydroxypyridine N-oxide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.17 Ų | RDKit |
| LogP | 0.025600000000000123 | RDKit |
| 0.0256 | RDKit | |
| Molar Refractivity | 27.066799999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 111.0320284 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
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 = 111.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5NO2.
