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1H-Imidazole-1-Acetic Acid
CAS: 22884-10-2 | C5H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22884-10-2
Molecular Formula:
C5H6N2O2
Molecular Weight:
126.11499999999998 g/mol
Names and Synonyms:
1H-Imidazole-1-Acetic Acid
2-(1H-Imidazol-3-ium-3-yl)acetate
(1H-Imidazol-1-yl)acetic acid
2-(1H-Imidazol-1-yl)acetic acid
Imidazol-1-ylacetic acid
Imidazole-1-acetic acid
1H-Imidazole-1-acetic acid
Identifiers:
SMILES:
O=C(O)Cn1ccnc1
InChI:
InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(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 | 126.12 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)CN1C=NC=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=QAFBDRSXXHEXGB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 268-269 °C (decomp) None | Legacy Database |
| cas-name | 1H-Imidazole-1-acetic acid None | Legacy Database |
| LogP | -0.032299999999999995 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.11499999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.042927432 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 | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 55.12 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.862799999999996 | RDKit |
