Back to Search
Molecule
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
- Molecular Mass
- 106.13 g/mol
Identifiers
CAS Registry Number
1572-52-7
SMILES
C=C(C#N)CCC#N
InChI Key
NGCJVMZXRCLPRQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2/c1-6(5-8)3-2-4-7/h1-3H2
Names and Synonyms
- 2-Methyleneglutaronitrile Synonym
- Pentanedinitrile, 2-methylene- Synonym
- Glutaronitrile, 2-methylene- Synonym
- 2-Methylenepentanedinitrile Synonym
- α-Methyleneglutaronitrile Synonym
- 2,4-Dicyano-1-butene Synonym
- 2-Methyleneglutaronitrile Synonym
- α-Methyleneglutarodinitrile Synonym
- 2-Methyleneglutarodinitrile Synonym
- α-Cyanoethylacrylonitrile Synonym
- 2-Methylidenepentanedinitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.13 g/mol | CAS Common Chemistry |
| 106.128 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9756 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Methyleneglutaronitrile | CAS Common Chemistry |
| Canonical SMILES | N#CC(=C)CCC#N | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2/c1-6(5-8)3-2-4-7/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NGCJVMZXRCLPRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134-135 °C | CAS Common Chemistry |
| Name | 2-Methyleneglutaronitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 1.36996 | RDKit |
| 1.37 | RDKit | |
| Molar Refractivity | 29.599999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 106.053098192 g/mol | RDKit |
| Boiling Point | 75-78 °C @ 0.15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 106.13 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2.
