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Molecule
3-Hydroxy-6-Methyl-2-Nitropyridine
CAS: 15128-90-2 · C6H6N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15128-90-2
- Molecular Formula
- C6H6N2O3
- Molecular Mass
- 154.13 g/mol
Identifiers
CAS Registry Number
15128-90-2
SMILES
Cc1ccc(O)c([N+](=O)[O-])n1
InChI Key
WZMGQHIBXUAYGS-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O3/c1-4-2-3-5(9)6(7-4)8(10)11/h2-3,9H,1H3
Names and Synonyms
- 3-Hydroxy-6-Methyl-2-Nitropyridine Synonym
- 3-Pyridinol, 6-methyl-2-nitro- Synonym
- 6-Methyl-2-nitro-3-pyridinol Synonym
- 3-Hydroxy-6-methyl-2-nitropyridine Synonym
- NSC 102501 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.13 g/mol | CAS Common Chemistry |
| 154.125 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=NC(=CC=C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O3/c1-4-2-3-5(9)6(7-4)8(10)11/h2-3,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WZMGQHIBXUAYGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105-106 °C | CAS Common Chemistry |
| Name | 3-Hydroxy-6-methyl-2-nitropyridine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 76.26 Ų | RDKit |
| 70.89 Ų | chempirical lib | |
| LogP | 1.0038199999999997 | RDKit |
| 1.0038 | RDKit | |
| Molar Refractivity | 37.293200000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 154.037842052 g/mol | RDKit |
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
80
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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 = 154.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2O3.
