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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 Weight:
129.12199999999999 g/mol
Names and Synonyms:
2,6-Pyridinedicarbonitrile
2,6-Dicyanopyridine
2,6-Pyridinedicarbonitrile
Identifiers:
SMILES:
N#Cc1cccc(C#N)n1
InChI:
InChI=1S/C7H3N3/c8-4-6-2-1-3-7(5-9)10-6/h1-3H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.12199999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.032697096 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 60.47 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8249599999999999 | RDKit |
| molecular_mass | 129.12 g/mol | Legacy Database |
| cas-canonical-smile | N#CC=1N=C(C#N)C=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H3N3/c8-4-6-2-1-3-7(5-9)10-6/h1-3H None | Legacy Database |
| cas-inchi-key | InChIKey=XNPMXMIWHVZGMJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 94-96 °C None | Legacy Database |
| cas-name | 2,6-Pyridinedicarbonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.667 | RDKit |
