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2,6-Pyridinedicarbonitrile
CAS: 2893-33-6 | C7H3N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2893-33-6
Molecular Formula:
C7H3N3
Molecular Mass:
129.12 g/mol
Names and Synonyms:
2,6-Pyridinedicarbonitrile
2,6-Pyridinedicarbonitrile
2,6-Dicyanopyridine
Identifiers:
SMILES:
N#Cc1cccc(C#N)n1
InChI:
InChI=1S/C7H3N3/c8-4-6-2-1-3-7(5-9)10-6/h1-3H
Key Properties
Melting Point
94-96 °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 | 129.12 g/mol | CAS Common Chemistry |
| 129.12199999999999 g/mol | RDKit | |
| 129.032697096 g/mol | RDKit | |
| Canonical SMILES | N#CC=1N=C(C#N)C=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3N3/c8-4-6-2-1-3-7(5-9)10-6/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=XNPMXMIWHVZGMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94-96 °C | CAS Common Chemistry |
| Name | 2,6-Pyridinedicarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.47 Ų | RDKit |
| LogP | 0.8249599999999999 | RDKit |
| Molar Refractivity | 33.667 | RDKit |
