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5-Amino-4-cyanoimidazole
CAS: 5098-11-3 | C4H4N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5098-11-3
Molecular Formula:
C4H4N4
Molecular Weight:
108.104 g/mol
Names and Synonyms:
5-Amino-4-cyanoimidazole
4-Amino-5-Cyanoimidazole
1H-Imidazole-4-carbonitrile, 5-amino-
Imidazole-4-carbonitrile, 5-amino-
Imidazole-4(or 5)-carbonitrile, 5(or 4)-amino-
5-Amino-1H-imidazole-4-carbonitrile
4-Aminoimidazole-5-carbonitrile
4-Amino-1H-imidazole-5-carbonitrile
4-Amino-5-cyanoimidazole
5-Cyano-4-aminoimidazole
5-Amino-4-imidazolecarbonitrile
NSC 139091
Identifiers:
SMILES:
N#Cc1nc[nH]c1N
InChI:
InChI=1S/C4H4N4/c5-1-3-4(6)8-2-7-3/h2H,6H2,(H,7,8)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 108.104 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 108.04359612799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 78.49 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.1364200000000001 | RDKit |
| molecular_mass | 108.10 g/mol | Legacy Database |
| cas-canonical-smile | N#CC=1NC=NC1N None | Legacy Database |
| cas-inchi | InChI=1S/C4H4N4/c5-1-3-4(6)8-2-7-3/h2H,6H2,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=XEPBRDBFOSKYCF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 128-129 °C (decomp) @ Solvent: Water None | Legacy Database |
| cas-name | 4-Amino-5-cyanoimidazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.7151 | RDKit |
