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Molecule
2,4-Pyridinedicarbonitrile
CAS: 29181-50-8 · C7H3N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 29181-50-8
- Molecular Formula
- C7H3N3
- Molecular Mass
- 129.12 g/mol
Identifiers
CAS Registry Number
29181-50-8
SMILES
N#Cc1ccnc(C#N)c1
InChI Key
HLAGQMFURMNTLW-UHFFFAOYSA-N
InChI
InChI=1S/C7H3N3/c8-4-6-1-2-10-7(3-6)5-9/h1-3H
Names and Synonyms
- 2,4-Pyridinedicarbonitrile Synonym
- 2,4-Pyridinedicarbonitrile Synonym
- 2,4-Dicyanopyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.12 g/mol | CAS Common Chemistry |
| 129.122 g/mol | RDKit | |
| Canonical SMILES | N#CC1=NC=CC(C#N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3N3/c8-4-6-1-2-10-7(3-6)5-9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=HLAGQMFURMNTLW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88-91 °C | CAS Common Chemistry |
| Name | 2,4-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 |
| 0.825 | RDKit | |
| Molar Refractivity | 33.667 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 129.032697096 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 129.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3N3.
