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Molecule
6-Oxo-1,6-Dihydropyridine-3-Carboxaldehyde
CAS: 106984-91-2 · C6H5NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106984-91-2
- Molecular Formula
- C6H5NO2
- Molecular Mass
- 123.11 g/mol
Identifiers
CAS Registry Number
106984-91-2
SMILES
O=Cc1ccc(O)nc1
InChI Key
BUMAFTGGYPBHHK-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO2/c8-4-5-1-2-6(9)7-3-5/h1-4H,(H,7,9)
Names and Synonyms
- 6-Oxo-1,6-Dihydropyridine-3-Carboxaldehyde Synonym
- 3-Pyridinecarboxaldehyde, 1,6-dihydro-6-oxo- Synonym
- 1,6-Dihydro-6-oxo-3-pyridinecarboxaldehyde Synonym
- 6-Hydroxy-3-pyridinecarboxaldehyde Synonym
- 6-Oxo-1,6-dihydropyridine-3-carboxaldehyde Synonym
- 2-Oxo-1,2-dihydropyridine-5-carboxaldehyde Synonym
- 2-Hydroxypyridine-5-carboxaldehyde Synonym
- 6-Oxo-1,6-dihydropyridine-3-carbaldehyde Synonym
- 2-Hydroxy-5-formylpyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.11 g/mol | CAS Common Chemistry |
| 123.11099999999998 g/mol | RDKit | |
| 123.111 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=CC(=O)NC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO2/c8-4-5-1-2-6(9)7-3-5/h1-4H,(H,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=BUMAFTGGYPBHHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220.5-222.0 °C | CAS Common Chemistry |
| Name | 6-Oxo-1,6-dihydropyridine-3-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| 49.66 Ų | chempirical lib | |
| LogP | 0.5996999999999999 | RDKit |
| 0.5997 | RDKit | |
| Molar Refractivity | 31.289299999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 123.0320284 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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 = 123.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5NO2.
