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Molecule
3-Hydroxyisonicotinaldehyde
CAS: 1849-54-3 · C6H5NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1849-54-3
- Molecular Formula
- C6H5NO2
- Molecular Mass
- 123.11 g/mol
Identifiers
CAS Registry Number
1849-54-3
SMILES
O=Cc1ccncc1O
InChI Key
NVLPDIRQWJSXLZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO2/c8-4-5-1-2-7-3-6(5)9/h1-4,9H
Names and Synonyms
- 3-Hydroxyisonicotinaldehyde Systematic Name
- 4-Pyridinecarboxaldehyde, 3-hydroxy- Synonym
- Isonicotinaldehyde, 3-hydroxy- Synonym
- 3-Hydroxy-4-pyridinecarboxaldehyde Synonym
- 3-Hydroxy-4-pyridinealdehyde Synonym
- 4-Formyl-3-hydroxypyridine Synonym
- 3-Hydroxy-4-formylpyridine Synonym
- 3-Hydroxyisonicotinaldehyde Synonym
- 3-Hydroxypyridine-4-carbaldehyde 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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Hydroxyisonicotinaldehyde | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=CN=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO2/c8-4-5-1-2-7-3-6(5)9/h1-4,9H | CAS Common Chemistry |
| InChI Key | InChIKey=NVLPDIRQWJSXLZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126-128 °C | CAS Common Chemistry |
| Name | 3-Hydroxy-4-pyridinecarboxaldehyde | CAS Common Chemistry |
| 3-Hydroxyisonicotinaldehyde | 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
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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.
