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Molecule
3-Methyl-4-Nitropyridine
CAS: 1678-53-1 · C6H6N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1678-53-1
- Molecular Formula
- C6H6N2O2
- Molecular Mass
- 138.13 g/mol
Identifiers
CAS Registry Number
1678-53-1
SMILES
Cc1cnccc1[N+](=O)[O-]
InChI Key
UYAWSMUOLFSNGC-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O2/c1-5-4-7-3-2-6(5)8(9)10/h2-4H,1H3
Names and Synonyms
- 3-Methyl-4-Nitropyridine Systematic Name
- Pyridine, 3-methyl-4-nitro- Synonym
- 3-Picoline, 4-nitro- Synonym
- 3-Methyl-4-nitropyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.13 g/mol | CAS Common Chemistry |
| 138.12599999999998 g/mol | RDKit | |
| 138.126 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CN=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O2/c1-5-4-7-3-2-6(5)8(9)10/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UYAWSMUOLFSNGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28-29 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 3-Methyl-4-nitropyridine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.03 Ų | RDKit |
| 50.66 Ų | chempirical lib | |
| LogP | 1.2982199999999997 | RDKit |
| 1.2982 | RDKit | |
| Molar Refractivity | 35.628400000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 138.042927432 g/mol | RDKit |
| Boiling Point | 57-59 °C @ 0.4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 138.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2O2.
