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Molecule
Pyridine-N-Oxide
CAS: 694-59-7 · C5H5NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 694-59-7
- Molecular Formula
- C5H5NO
- Molecular Mass
- 95.10 g/mol
Identifiers
CAS Registry Number
694-59-7
SMILES
[O-][n+]1ccccc1
InChI Key
ILVXOBCQQYKLDS-UHFFFAOYSA-N
InChI
InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H
Names and Synonyms
- Pyridine-N-Oxide Common Name
- Pyridine, 1-oxide Synonym
- Pyridine N-oxide Synonym
- Pyridine oxide Synonym
- NSC 18250 Synonym
- 1-Oxidopyridin-1-ium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 95.10 g/mol | CAS Common Chemistry |
| 95.10099999999998 g/mol | RDKit | |
| 95.101 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyridine-N-oxide | CAS Common Chemistry |
| Boiling Point | 100-105 °C | CAS Common Chemistry |
| Canonical SMILES | O=N=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=ILVXOBCQQYKLDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65.5 °C | CAS Common Chemistry |
| Name | Pyridine N-oxide | CAS Common Chemistry |
| Pyridine-N-oxide | CAS Common Chemistry | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.939999999999998 Ų | RDKit |
| 26.94 Ų | RDKit | |
| LogP | 0.3200000000000002 | RDKit |
| 0.32 | RDKit | |
| 0.29 | chempirical lib | |
| Molar Refractivity | 25.401999999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 95.03711378 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 95.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5NO.
