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Molecule
3,5-Dimethyl-4-Nitro-2-Pyridinemethanol
CAS: 149082-03-1 · C8H10N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 149082-03-1
- Molecular Formula
- C8H10N2O3
- Molecular Mass
- 182.18 g/mol
Identifiers
CAS Registry Number
149082-03-1
SMILES
Cc1cnc(CO)c(C)c1[N+](=O)[O-]
InChI Key
KBCDOXSSYLFMHH-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2O3/c1-5-3-9-7(4-11)6(2)8(5)10(12)13/h3,11H,4H2,1-2H3
Names and Synonyms
- 3,5-Dimethyl-4-Nitro-2-Pyridinemethanol Systematic Name
- 2-Pyridinemethanol, 3,5-dimethyl-4-nitro- Synonym
- 3,5-Dimethyl-4-nitro-2-pyridinemethanol Synonym
- 2-(Hydroxymethyl)-3,5-dimethyl-4-nitropyridine Synonym
- 3,5-Dimethyl-4-nitropyridine-2-methanol Synonym
- 4-Nitro-3,5-dimethyl-2-(hydroxymethyl)pyridine Synonym
- (3,5-Dimethyl-4-nitropyridin-2-yl)methanol Synonym
- 3,5-Dimethyl-2-hydroxymethyl-4-nitropyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.18 g/mol | CAS Common Chemistry |
| 182.17899999999997 g/mol | RDKit | |
| 182.179 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C(=CN=C(C1C)CO)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O3/c1-5-3-9-7(4-11)6(2)8(5)10(12)13/h3,11H,4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KBCDOXSSYLFMHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65.2-66 °C | CAS Common Chemistry |
| Name | 3,5-Dimethyl-4-nitro-2-pyridinemethanol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 76.26 Ų | RDKit |
| 70.89 Ų | chempirical lib | |
| LogP | 1.0989399999999998 | RDKit |
| 1.0989 | RDKit | |
| Molar Refractivity | 46.28820000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 182.06914218 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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 = 182.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10N2O3.
