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1-Methyl-1H-Imidazole-2-Carboxylic Acid
CAS: 20485-43-2 | C5H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20485-43-2
Molecular Formula:
C5H6N2O2
Molecular Mass:
126.12 g/mol
Names and Synonyms:
1-Methyl-1H-Imidazole-2-Carboxylic Acid
1H-Imidazole-2-carboxylic acid, 1-methyl-
Imidazole-2-carboxylic acid, 1-methyl-
1-Methyl-1H-imidazole-2-carboxylic acid
1-Methyl-1H-2-imidazolecarboxylic acid
1-Methylimidazole-2-carboxylic acid
Identifiers:
SMILES:
Cn1ccnc1C(=O)O
InChI:
InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.12 g/mol | CAS Common Chemistry |
| 126.11499999999998 g/mol | RDKit | |
| 126.042927432 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=NC=CN1C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=WLDPWZQYAVZTTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methyl-1H-imidazole-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.120000000000005 Ų | RDKit |
| LogP | 0.1182999999999999 | RDKit |
| Molar Refractivity | 30.167299999999987 | RDKit |
