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3-Methyl-4-Nitropyridine
CAS: 1678-53-1 | C6H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1678-53-1
Molecular Formula:
C6H6N2O2
Molecular Weight:
138.12599999999998 g/mol
Names and Synonyms:
3-Methyl-4-Nitropyridine
3-Methyl-4-nitropyridine
3-Picoline, 4-nitro-
Pyridine, 3-methyl-4-nitro-
Identifiers:
SMILES:
Cc1cnccc1[N+](=O)[O-]
InChI:
InChI=1S/C6H6N2O2/c1-5-4-7-3-2-6(5)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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 138.13 g/mol | Legacy Database |
| cas-boiling-point | 57-59 °C @ Press: 0.4 Torr None | Legacy Database |
| cas-canonical-smile | O=N(=O)C=1C=CN=CC1C None | Legacy Database |
| cas-inchi | InChI=1S/C6H6N2O2/c1-5-4-7-3-2-6(5)8(9)10/h2-4H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=UYAWSMUOLFSNGC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 28-29 °C @ Solvent: Ligroine None | Legacy Database |
| cas-name | 3-Methyl-4-nitropyridine None | Legacy Database |
| LogP | 1.2982199999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.12599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.042927432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 56.03 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.628400000000006 | RDKit |
