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2-Methyleneglutaronitrile
CAS: 1572-52-7 | C6H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1572-52-7
Molecular Formula:
C6H6N2
Names and Synonyms:
2-Methyleneglutaronitrile
Pentanedinitrile, 2-methylene-
Glutaronitrile, 2-methylene-
2-Methylenepentanedinitrile
α-Methyleneglutaronitrile
2,4-Dicyano-1-butene
2-Methyleneglutaronitrile
α-Methyleneglutarodinitrile
2-Methyleneglutarodinitrile
α-Cyanoethylacrylonitrile
2-Methylidenepentanedinitrile
Identifiers:
SMILES:
C=C(C#N)CCC#N
InChI:
InChI=1S/C6H6N2/c1-6(5-8)3-2-4-7/h1-3H2
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 |
|---|---|---|
| Physical Properties | 106.13 g/mol | Legacy Database |
| 0.98 g/cm³ | Legacy Database | |
| https://en.wikipedia.org/wiki/2-Methyleneglutaronitrile | Legacy Database | |
| 75-78 °C @ Press: 0.15 Torr | Legacy Database | |
| N#CC(=C)CCC#N | Legacy Database | |
| 0.9756 g/cm3 @ Temp: 25 °C | Legacy Database | |
| InChI=1S/C6H6N2/c1-6(5-8)3-2-4-7/h1-3H2 | Legacy Database | |
| InChIKey=NGCJVMZXRCLPRQ-UHFFFAOYSA-N | Legacy Database | |
| 134-135 °C | Legacy Database | |
| 2-Methyleneglutaronitrile | Legacy Database | |
| 2-Methyleneglutaronitrile | Legacy Database | |
| 1.36996 | RDKit | |
| Molecular | 106.128 g/mol | RDKit |
| Exact | 106.053098192 g/mol | RDKit |
| Heavy | 8 count | RDKit |
| Hydrogen | 2 count | RDKit |
| 0 count | RDKit | |
| Rotatable | 2 count | RDKit |
| Aromatic | 0 count | RDKit |
| Topological | 47.58 Ų | RDKit |
| Molar | 29.599999999999994 | RDKit |
Related Molecules
Other compounds with formula C6H6N2
