Back to Search
4-Dicyanomethylene-2,6-Dimethyl-4H-Pyran
CAS: 28286-88-6 | C10H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28286-88-6
Molecular Formula:
C10H8N2O
Molecular Mass:
172.19 g/mol
Names and Synonyms:
4-Dicyanomethylene-2,6-Dimethyl-4H-Pyran
Propanedinitrile, 2-(2,6-dimethyl-4H-pyran-4-ylidene)-
4H-Pyran-Δ4,α-malononitrile, 2,6-dimethyl-
Propanedinitrile, (2,6-dimethyl-4H-pyran-4-ylidene)-
2-(2,6-Dimethyl-4H-pyran-4-ylidene)propanedinitrile
2,6-Dimethyl-4H-pyran-Δ4,α-malononitrile
4-Dicyanomethylene-2,6-dimethyl-4H-pyran
2,6-Dimethyl-4-dicyanomethylene-4H-pyran
(2,6-Dimethyl-4H-pyran-4-ylidene)propanedinitrile
(2,6-Dimethyl-pyran-4-ylidene)propanedinitrile
2-(2,6-Dimethyl-4H-pyran-4-ylidene)malononitrile
(2,6-Dimethyl-4H-pyran-4-ylidene)malononitrile
2-(2,6-Dimethylpyran-4-ylidene)propanedinitrile
2-(2,6-Dimethyl-pyran-4-ylidene)-malononitrile
Identifiers:
SMILES:
CC1=CC(=C(C#N)C#N)C=C(C)O1
InChI:
InChI=1S/C10H8N2O/c1-7-3-9(4-8(2)13-7)10(5-11)6-12/h3-4H,1-2H3
Key Properties
Melting Point
198-199 °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 | 172.19 g/mol | CAS Common Chemistry |
| 172.187 g/mol | RDKit | |
| 172.063662876 g/mol | RDKit | |
| Canonical SMILES | N#CC(C#N)=C1C=C(OC(=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N2O/c1-7-3-9(4-8(2)13-7)10(5-11)6-12/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XYBUCJYJVULPHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198-199 °C | CAS Common Chemistry |
| Name | 4-Dicyanomethylene-2,6-dimethyl-4H-pyran | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 56.81 Ų | RDKit |
| LogP | 2.16796 | RDKit |
| Molar Refractivity | 46.85100000000001 | RDKit |
