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2-Amino-1H-Imidazole-4,5-Dicarbonitrile
CAS: 40953-34-2 | C5H3N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40953-34-2
Molecular Formula:
C5H3N5
Molecular Weight:
133.11399999999998 g/mol
Names and Synonyms:
2-Amino-1H-Imidazole-4,5-Dicarbonitrile
AIDCN
4,5-Dicyano-2-aminoimidazole
2-Aminoimidazole-4,5-dicarbonitrile
2-Amino-4,5-dicyanoimidazole
2-Amino-1H-imidazole-4,5-dicarbonitrile
1H-Imidazole-4,5-dicarbonitrile, 2-amino-
Identifiers:
SMILES:
N#Cc1[nH]c(=N)[nH]c1C#N
InChI:
InChI=1S/C5H3N5/c6-1-3-4(2-7)10-5(8)9-3/h(H3,8,9,10)
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 | 133.11399999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 133.038845096 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 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 | 103.00999999999999 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.4343700000000001 | RDKit |
| molecular_mass | 133.11 g/mol | Legacy Database |
| cas-canonical-smile | N#CC=1N=C(N)NC1C#N None | Legacy Database |
| cas-inchi | InChI=1S/C5H3N5/c6-1-3-4(2-7)10-5(8)9-3/h(H3,8,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=MLOXIXGLIZLPDP-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Amino-1H-imidazole-4,5-dicarbonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.428100000000004 | RDKit |
