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1H-Imidazole-5-Carbonitrile
CAS: 57090-88-7 | C4H3N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57090-88-7
Molecular Formula:
C4H3N3
Molecular Weight:
93.08899999999998 g/mol
Names and Synonyms:
1H-Imidazole-5-Carbonitrile
Synonym
1H-Imidazole-5-carbonitrile
Synonym
1H-Imidazole-4-carbonitrile
Synonym
4-Cyanoimidazole
Synonym
4-Imidazolecarbonitrile
Synonym
4-Cyano-1H-imidazole
Synonym
Identifiers:
SMILES:
N#Cc1c[nH]cn1
InChI:
InChI=1S/C4H3N3/c5-1-4-2-6-3-7-4/h2-3H,(H,6,7)
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 | 93.09 g/mol | Legacy Database |
| cas-canonical-smile | N#CC1=CN=CN1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H3N3/c5-1-4-2-6-3-7-4/h2-3H,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=NWVGXXPWOYZODV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 143.5-144.5 °C None | Legacy Database |
| cas-name | 1H-Imidazole-5-carbonitrile None | Legacy Database |
| LogP | 0.28137999999999996 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 93.08899999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 93.03269709599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 52.47 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.302699999999998 | RDKit |