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Molecule
1-Methyl-1H-Imidazole-2-Carboxylic Acid
CAS: 20485-43-2 · C5H6N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20485-43-2
- Molecular Formula
- C5H6N2O2
- Molecular Mass
- 126.12 g/mol
Identifiers
CAS Registry Number
20485-43-2
SMILES
Cn1ccnc1C(=O)O
InChI Key
WLDPWZQYAVZTTP-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)
Names and Synonyms
- 1-Methyl-1H-Imidazole-2-Carboxylic Acid Synonym
- 1H-Imidazole-2-carboxylic acid, 1-methyl- Synonym
- Imidazole-2-carboxylic acid, 1-methyl- Synonym
- 1-Methyl-1H-imidazole-2-carboxylic acid Synonym
- 1-Methyl-1H-2-imidazolecarboxylic acid Synonym
- 1-Methylimidazole-2-carboxylic acid 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)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 |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.120000000000005 Ų | RDKit |
| 55.12 Ų | RDKit | |
| LogP | 0.1182999999999999 | RDKit |
| 0.1183 | RDKit | |
| Molar Refractivity | 30.167299999999987 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.
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