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Molecule
1H-Imidazole-1-Acetic Acid
CAS: 22884-10-2 · C5H6N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22884-10-2
- Molecular Formula
- C5H6N2O2
- Molecular Mass
- 126.12 g/mol
Identifiers
CAS Registry Number
22884-10-2
SMILES
O=C(O)Cn1ccnc1
InChI Key
QAFBDRSXXHEXGB-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)
Names and Synonyms
- 1H-Imidazole-1-Acetic Acid Systematic Name
- 1H-Imidazole-1-acetic acid Synonym
- Imidazole-1-acetic acid Synonym
- Imidazol-1-ylacetic acid Synonym
- 2-(1H-Imidazol-1-yl)acetic acid Synonym
- (1H-Imidazol-1-yl)acetic acid Synonym
- 2-(1H-Imidazol-3-ium-3-yl)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.12 g/mol | CAS Common Chemistry |
| 126.11499999999998 g/mol | RDKit | |
| 126.115 g/mol | RDKit | |
| 127.123 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CN1C=NC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=QAFBDRSXXHEXGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 268-269 °C (decomp) | CAS Common Chemistry |
| Name | 1H-Imidazole-1-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.12 Ų | RDKit |
| LogP | -0.032299999999999995 | RDKit |
| -0.0323 | RDKit | |
| Molar Refractivity | 29.862799999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 126.042927432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 126.12 g/mol. Edit any field — others recompute live.
Related
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