Back to Search
1H-Imidazole-5-Carboxylic Acid
CAS: 1072-84-0 | C4H4N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1072-84-0
Molecular Formula:
C4H4N2O2
Molecular Weight:
112.088 g/mol
Names and Synonyms:
1H-Imidazole-5-Carboxylic Acid
1H-Imidazol-3-ium-4-carboxylate
NSC 32340
Imidazole-5-carboxylic acid
4-Carboxyimidazole
Imidazole-4(or 5)-carboxylic acid
1H-Imidazole-4-carboxylic acid
Imidazole-4-carboxylic acid
1H-Imidazole-5-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cnc[nH]1
InChI:
InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(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 | 112.088 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.027277368 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 65.97999999999999 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.10789999999999988 | RDKit |
| molecular_mass | 112.09 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1=CN=CN1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=NKWCGTOZTHZDHB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 275 °C None | Legacy Database |
| cas-name | 1H-Imidazole-5-carboxylic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.547 | RDKit |
