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3,5-Dimethyl-4-Nitro-2-Pyridinemethanol
CAS: 149082-03-1 | C8H10N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
149082-03-1
Molecular Formula:
C8H10N2O3
Molecular Mass:
182.18 g/mol
Names and Synonyms:
3,5-Dimethyl-4-Nitro-2-Pyridinemethanol
2-Pyridinemethanol, 3,5-dimethyl-4-nitro-
3,5-Dimethyl-4-nitro-2-pyridinemethanol
2-(Hydroxymethyl)-3,5-dimethyl-4-nitropyridine
3,5-Dimethyl-4-nitropyridine-2-methanol
4-Nitro-3,5-dimethyl-2-(hydroxymethyl)pyridine
(3,5-Dimethyl-4-nitropyridin-2-yl)methanol
3,5-Dimethyl-2-hydroxymethyl-4-nitropyridine
Identifiers:
SMILES:
Cc1cnc(CO)c(C)c1[N+](=O)[O-]
InChI:
InChI=1S/C8H10N2O3/c1-5-3-9-7(4-11)6(2)8(5)10(12)13/h3,11H,4H2,1-2H3
Key Properties
Melting Point
65.2-66 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.18 g/mol | CAS Common Chemistry |
| 182.17899999999997 g/mol | RDKit | |
| 182.06914218 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 |
| LogP | 1.0989399999999998 | RDKit |
| Molar Refractivity | 46.28820000000002 | RDKit |
