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Molecule
2-[(2,4-Dinitrophenyl)Methyl]Pyridine
CAS: 1151-97-9 · C12H9N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1151-97-9
- Molecular Formula
- C12H9N3O4
- Molecular Mass
- 259.22 g/mol
Identifiers
CAS Registry Number
1151-97-9
SMILES
O=[N+]([O-])c1ccc(Cc2ccccn2)c([N+](=O)[O-])c1
InChI Key
KKFNJVINGIUTIH-UHFFFAOYSA-N
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
Names and Synonyms
- 2-[(2,4-Dinitrophenyl)Methyl]Pyridine Systematic Name
- Pyridine, 2-[(2,4-dinitrophenyl)methyl]- Synonym
- Pyridine, 2-(2,4-dinitrobenzyl)- Synonym
- 2-[(2,4-Dinitrophenyl)methyl]pyridine Synonym
- 2-(2′,4′-Dinitrobenzyl)pyridine Synonym
- 2-(2,4-Dinitrobenzyl)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.22 g/mol | CAS Common Chemistry |
| 259.221 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 |
| 2.4888 | RDKit | |
| Molar Refractivity | 66.79380000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 259.059305768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 259.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9N3O4.
