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Molecule
[2,2′-Bipyridine]-5,5′-Dicarbonitrile
CAS: 1802-29-5 · C12H6N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1802-29-5
- Molecular Formula
- C12H6N4
- Molecular Mass
- 206.21 g/mol
Identifiers
CAS Registry Number
1802-29-5
SMILES
N#Cc1ccc(-c2ccc(C#N)cn2)nc1
InChI Key
HFGASMNBMUOCGQ-UHFFFAOYSA-N
InChI
InChI=1S/C12H6N4/c13-5-9-1-3-11(15-7-9)12-4-2-10(6-14)8-16-12/h1-4,7-8H
Names and Synonyms
- [2,2′-Bipyridine]-5,5′-Dicarbonitrile Synonym
- [2,2′-Bipyridine]-5,5′-dicarbonitrile Synonym
- 6,6′-Binicotinonitrile Synonym
- 5,5′-Dicyano-2,2′-bipyridine Synonym
- [2,2′-Bipyridinyl]-5,5′-dicarbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.21 g/mol | CAS Common Chemistry |
| 206.208 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CN=C(C=C1)C=2N=CC(C#N)=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H6N4/c13-5-9-1-3-11(15-7-9)12-4-2-10(6-14)8-16-12/h1-4,7-8H | CAS Common Chemistry |
| InChI Key | InChIKey=HFGASMNBMUOCGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 272-273 °C | CAS Common Chemistry |
| Name | [2,2′-Bipyridine]-5,5′-dicarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 73.36 Ų | RDKit |
| LogP | 1.8869599999999995 | RDKit |
| 1.887 | RDKit | |
| Molar Refractivity | 56.89800000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 206.059246192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 206.21 g/mol. Edit any field — others recompute live.
