Back to Search
2-[(2,4-Dinitrophenyl)Methyl]Pyridine
CAS: 1151-97-9 | C12H9N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1151-97-9
Molecular Formula:
C12H9N3O4
Molecular Mass:
259.22 g/mol
Names and Synonyms:
2-[(2,4-Dinitrophenyl)Methyl]Pyridine
Pyridine, 2-[(2,4-dinitrophenyl)methyl]-
Pyridine, 2-(2,4-dinitrobenzyl)-
2-[(2,4-Dinitrophenyl)methyl]pyridine
2-(2′,4′-Dinitrobenzyl)pyridine
2-(2,4-Dinitrobenzyl)pyridine
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(Cc2ccccn2)c([N+](=O)[O-])c1
InChI:
InChI=1S/C12H9N3O4/c16-14(17)11-5-4-9(12(8-11)15(18)19)7-10-3-1-2-6-13-10/h1-6,8H,7H2
Key Properties
Melting Point
93 °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 | 259.22 g/mol | CAS Common Chemistry |
| 259.221 g/mol | RDKit | |
| 259.059305768 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C(=C1)N(=O)=O)CC2=NC=CC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9N3O4/c16-14(17)11-5-4-9(12(8-11)15(18)19)7-10-3-1-2-6-13-10/h1-6,8H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KKFNJVINGIUTIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93 °C | CAS Common Chemistry |
| Name | 2-[(2,4-Dinitrophenyl)methyl]pyridine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 99.17 Ų | RDKit |
| LogP | 2.4888000000000003 | RDKit |
| Molar Refractivity | 66.79380000000002 | RDKit |
