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4,5-Dicyanoimidazole
CAS: 1122-28-7 | C5H2N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1122-28-7
Molecular Formula:
C5H2N4
Molecular Weight:
118.09899999999999 g/mol
Names and Synonyms:
4,5-Dicyanoimidazole
1H-Imidazole-4,5-dicarbonitrile
Imidazole-4,5-dicarbonitrile
4,5-Dicyanoimidazole
MOA 7
NSC 113954
2H-Imidazole-4,5-dicarbonitrile
Identifiers:
SMILES:
N#Cc1nc[nH]c1C#N
InChI:
InChI=1S/C5H2N4/c6-1-4-5(2-7)9-3-8-4/h3H,(H,8,9)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 118.10 g/mol | Legacy Database |
| cas-canonical-smile | N#CC=1N=CNC1C#N None | Legacy Database |
| cas-inchi | InChI=1S/C5H2N4/c6-1-4-5(2-7)9-3-8-4/h3H,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=XGDRLCRGKUCBQL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 175 °C None | Legacy Database |
| cas-name | 4,5-Dicyanoimidazole None | Legacy Database |
| LogP | 0.15305999999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.09899999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.02794606399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 76.25999999999999 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.017699999999998 | RDKit |
