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Molecule
4-Dicyanomethylene-2,6-Dimethyl-4H-Pyran
CAS: 28286-88-6 · C10H8N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28286-88-6
- Molecular Formula
- C10H8N2O
- Molecular Mass
- 172.19 g/mol
Identifiers
CAS Registry Number
28286-88-6
SMILES
CC1=CC(=C(C#N)C#N)C=C(C)O1
InChI Key
XYBUCJYJVULPHW-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2O/c1-7-3-9(4-8(2)13-7)10(5-11)6-12/h3-4H,1-2H3
Names and Synonyms
- 4-Dicyanomethylene-2,6-Dimethyl-4H-Pyran Systematic Name
- Propanedinitrile, 2-(2,6-dimethyl-4H-pyran-4-ylidene)- Synonym
- 4H-Pyran-Δ4,α-malononitrile, 2,6-dimethyl- Synonym
- Propanedinitrile, (2,6-dimethyl-4H-pyran-4-ylidene)- Synonym
- 2-(2,6-Dimethyl-4H-pyran-4-ylidene)propanedinitrile Synonym
- 2,6-Dimethyl-4H-pyran-Δ4,α-malononitrile Synonym
- 4-Dicyanomethylene-2,6-dimethyl-4H-pyran Synonym
- 2,6-Dimethyl-4-dicyanomethylene-4H-pyran Synonym
- (2,6-Dimethyl-4H-pyran-4-ylidene)propanedinitrile Synonym
- (2,6-Dimethyl-pyran-4-ylidene)propanedinitrile Synonym
- 2-(2,6-Dimethyl-4H-pyran-4-ylidene)malononitrile Synonym
- (2,6-Dimethyl-4H-pyran-4-ylidene)malononitrile Synonym
- 2-(2,6-Dimethylpyran-4-ylidene)propanedinitrile Synonym
- 2-(2,6-Dimethyl-pyran-4-ylidene)-malononitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.19 g/mol | CAS Common Chemistry |
| 172.187 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 |
| 2.168 | RDKit | |
| Molar Refractivity | 46.85100000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 172.063662876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 172.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8N2O.
