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Molecule
4-(4-Nitrobenzyl)Pyridine
CAS: 1083-48-3 · C12H10N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1083-48-3
- Molecular Formula
- C12H10N2O2
- Molecular Mass
- 214.22 g/mol
Identifiers
CAS Registry Number
1083-48-3
SMILES
O=[N+]([O-])c1ccc(Cc2ccncc2)cc1
InChI Key
MNHKUCBXXMFQDM-UHFFFAOYSA-N
InChI
InChI=1S/C12H10N2O2/c15-14(16)12-3-1-10(2-4-12)9-11-5-7-13-8-6-11/h1-8H,9H2
Names and Synonyms
- 4-(4-Nitrobenzyl)Pyridine Synonym
- Pyridine, 4-[(4-nitrophenyl)methyl]- Synonym
- Pyridine, 4-(p-nitrobenzyl)- Synonym
- 4-[(4-Nitrophenyl)methyl]pyridine Synonym
- γ-(p-Nitrobenzyl)pyridine Synonym
- 4-(p-Nitrobenzyl)pyridine Synonym
- 4-(4-Nitrobenzyl)pyridine Synonym
- γ-(4-Nitrobenzyl)pyridine Synonym
- 4-(4′-Nitrobenzyl)pyridine Synonym
- NSC 83591 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.22 g/mol | CAS Common Chemistry |
| 214.22400000000002 g/mol | RDKit | |
| 214.224 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)CC=2C=CN=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10N2O2/c15-14(16)12-3-1-10(2-4-12)9-11-5-7-13-8-6-11/h1-8H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MNHKUCBXXMFQDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70-72 °C | CAS Common Chemistry |
| Name | 4-(4-Nitrobenzyl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.03 Ų | RDKit |
| 50.66 Ų | chempirical lib | |
| LogP | 2.5806000000000004 | RDKit |
| 2.5806 | RDKit | |
| Molar Refractivity | 60.13940000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 214.07422756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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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.
External Resources
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MW = 214.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10N2O2.
