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N-(2,6-Dimethylphenyl)-2-Pyridinecarboxamide
CAS: 39627-98-0 | C14H14N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39627-98-0
Molecular Formula:
C14H14N2O
Molecular Mass:
226.28 g/mol
Names and Synonyms:
N-(2,6-Dimethylphenyl)-2-Pyridinecarboxamide
2-Pyridinecarboxamide, N-(2,6-dimethylphenyl)-
2′,6′-Picolinoxylidide
N-(2,6-Dimethylphenyl)-2-pyridinecarboxamide
Identifiers:
SMILES:
Cc1cccc(C)c1N=C(O)c1ccccn1
InChI:
InChI=1S/C14H14N2O/c1-10-6-5-7-11(2)13(10)16-14(17)12-8-3-4-9-15-12/h3-9H,1-2H3,(H,16,17)
Key Properties
Melting Point
104 °C @ Solvent: Ethanol
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 | 226.28 g/mol | CAS Common Chemistry |
| 226.27900000000002 g/mol | RDKit | |
| 226.110613068 g/mol | RDKit | |
| 226.279 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C(=CC=CC1C)C)C2=NC=CC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H14N2O/c1-10-6-5-7-11(2)13(10)16-14(17)12-8-3-4-9-15-12/h3-9H,1-2H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=SHZDEASIMRREIQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | N-(2,6-Dimethylphenyl)-2-pyridinecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 3 | chempirical lib | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 45.480000000000004 Ų | RDKit |
| 45.48 Ų | RDKit | |
| 44.95 Ų | chempirical lib | |
| LogP | 3.334740000000001 | RDKit |
| 3.3347 | RDKit | |
| 1.82 | chempirical lib | |
| Molar Refractivity | 68.97880000000004 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib |
Related Molecules
Other compounds with formula C14H14N2O
