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Molecule
1H-Imidazole-2-Carboxylic Acid, 1-Methyl-, Ethyl Ester
CAS: 30148-21-1 · C7H10N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 30148-21-1
- Molecular Formula
- C7H10N2O2
- Molecular Mass
- 154.17 g/mol
Identifiers
CAS Registry Number
30148-21-1
SMILES
CCOC(=O)c1nccn1C
InChI Key
NOTZYDYZBOBDFE-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2O2/c1-3-11-7(10)6-8-4-5-9(6)2/h4-5H,3H2,1-2H3
Names and Synonyms
- 1H-Imidazole-2-Carboxylic Acid, 1-Methyl-, Ethyl Ester Synonym
- 1H-Imidazole-2-carboxylic acid, 1-methyl-, ethyl ester Synonym
- Imidazole-2-carboxylic acid, 1-methyl-, ethyl ester Synonym
- Ethyl 1-methylimidazole-2-carboxylate Synonym
- RGW 811 Synonym
- Ethyl 1-methyl-1H-imidazole-2-carboxylate Synonym
- 1-Methyl-1H-imidazole-2-carboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.17 g/mol | CAS Common Chemistry |
| 154.16899999999998 g/mol | RDKit | |
| 154.169 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=NC=CN1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O2/c1-3-11-7(10)6-8-4-5-9(6)2/h4-5H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NOTZYDYZBOBDFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43-45 °C | CAS Common Chemistry |
| Name | 1H-Imidazole-2-carboxylic acid, 1-methyl-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.12 Ų | RDKit |
| 41.67 Ų | chempirical lib | |
| LogP | 0.5968 | RDKit |
| Molar Refractivity | 39.16450000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 154.07422756 g/mol | RDKit |
| Boiling Point | 110 °C @ 0.5 Torr | CAS Common Chemistry |
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 = 154.17 g/mol. Edit any field — others recompute live.
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