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Molecule
2,6-Dihydroxy-3,4-Dimethylpyridine
CAS: 84540-47-6 · C7H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84540-47-6
- Molecular Formula
- C7H9NO2
- Molecular Mass
- 139.15 g/mol
Identifiers
CAS Registry Number
84540-47-6
SMILES
Cc1cc(O)nc(O)c1C
InChI Key
KIEGFAYDOKCBOK-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO2/c1-4-3-6(9)8-7(10)5(4)2/h3H,1-2H3,(H2,8,9,10)
Names and Synonyms
- 2,6-Dihydroxy-3,4-Dimethylpyridine Systematic Name
- 2(1H)-Pyridinone, 6-hydroxy-4,5-dimethyl- Synonym
- 2(1H)-Pyridinone, 6-hydroxy-3,4-dimethyl- Synonym
- 6-Hydroxy-4,5-dimethyl-2(1H)-pyridinone Synonym
- 2,6-Dihydroxy-3,4-dimethylpyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.15 g/mol | CAS Common Chemistry |
| 139.154 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(O)=CC(=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO2/c1-4-3-6(9)8-7(10)5(4)2/h3H,1-2H3,(H2,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=KIEGFAYDOKCBOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187 °C | CAS Common Chemistry |
| Name | 2,6-Dihydroxy-3,4-dimethylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.35000000000001 Ų | RDKit |
| 53.35 Ų | RDKit | |
| 52.82 Ų | chempirical lib | |
| LogP | 1.10964 | RDKit |
| 1.1096 | RDKit | |
| Molar Refractivity | 37.040600000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 139.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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 = 139.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO2.
