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3-Methoxy-2-Nitropyridine
CAS: 20265-37-6 | C6H6N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20265-37-6
Molecular Formula:
C6H6N2O3
Molecular Mass:
154.13 g/mol
Names and Synonyms:
3-Methoxy-2-Nitropyridine
Pyridine, 3-methoxy-2-nitro-
3-Methoxy-2-nitropyridine
2-Nitro-3-methoxypyridine
3-(Methyloxy)-2-nitropyridine
Identifiers:
SMILES:
COc1cccnc1[N+](=O)[O-]
InChI:
InChI=1S/C6H6N2O3/c1-11-5-3-2-4-7-6(5)8(9)10/h2-4H,1H3
Key Properties
Melting Point
73-75 °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 | 154.13 g/mol | CAS Common Chemistry |
| 154.125 g/mol | RDKit | |
| 154.037842052 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=NC=CC=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O3/c1-11-5-3-2-4-7-6(5)8(9)10/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LSXHCFSGOBFNDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73-75 °C | CAS Common Chemistry |
| Name | 3-Methoxy-2-nitropyridine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.26 Ų | RDKit |
| LogP | 0.9984 | RDKit |
| Molar Refractivity | 37.44340000000001 | RDKit |
