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Molecule
2,6-Diformylpyridine
CAS: 5431-44-7 · C7H5NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5431-44-7
- Molecular Formula
- C7H5NO2
- Molecular Mass
- 135.12 g/mol
Identifiers
CAS Registry Number
5431-44-7
SMILES
O=Cc1cccc(C=O)n1
InChI Key
PMWXGSWIOOVHEQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO2/c9-4-6-2-1-3-7(5-10)8-6/h1-5H
Names and Synonyms
- 2,6-Diformylpyridine Systematic Name
- 2,6-Pyridinedicarboxaldehyde Synonym
- 2,6-Diformylpyridine Synonym
- Pyridine-2,6-dicarbaldehyde Synonym
- 2,6-Pyridinedialdehyde Synonym
- NSC 13393 Synonym
- 2,6-Bis(formyl)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.12 g/mol | CAS Common Chemistry |
| 135.12199999999996 g/mol | RDKit | |
| 135.122 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,6-Diformylpyridine | CAS Common Chemistry |
| Canonical SMILES | O=CC=1N=C(C=O)C=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO2/c9-4-6-2-1-3-7(5-10)8-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=PMWXGSWIOOVHEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2,6-Pyridinedicarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.03 Ų | RDKit |
| 46.5 Ų | chempirical lib | |
| LogP | 0.7065999999999999 | RDKit |
| 0.7066 | RDKit | |
| Molar Refractivity | 35.012 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 135.0320284 g/mol | RDKit |
| Boiling Point | 152-154 °C @ 103 Torr | CAS Common Chemistry |
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
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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 = 135.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5NO2.
