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4-Methoxy-3-Nitropyridine
CAS: 31872-62-5 | C6H6N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31872-62-5
Molecular Formula:
C6H6N2O3
Molecular Weight:
154.125 g/mol
Names and Synonyms:
4-Methoxy-3-Nitropyridine
3-Nitro-4-methoxypyridine
4-Methoxy-3-nitropyridine
Pyridine, 4-methoxy-3-nitro-
Identifiers:
SMILES:
COc1ccncc1[N+](=O)[O-]
InChI:
InChI=1S/C6H6N2O3/c1-11-6-2-3-7-4-5(6)8(9)10/h2-4H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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
60
40
20
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.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.13 g/mol | Legacy Database |
| cas-boiling-point | 127 °C @ Press: 1 Torr | Legacy Database | |
| cas-canonical-smile | O=N(=O)C=1C=NC=CC1OC | Legacy Database | |
| cas-inchi | InChI=1S/C6H6N2O3/c1-11-6-2-3-7-4-5(6)8(9)10/h2-4H,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=BZPVREXVOZITPF-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 73 °C | Legacy Database | |
| cas-name | 4-Methoxy-3-nitropyridine | Legacy Database | |
| LogP | 0.9984 | RDKit | |
| Molecular | Molecular Weight | 154.125 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.037842052 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 65.26 Ų | RDKit |
| Molar | Molar Refractivity | 37.44340000000001 | RDKit |
