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Molecule
1H-Indazole-3-Carboxylic Acid, Ethyl Ester
CAS: 4498-68-4 · C10H10N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4498-68-4
- Molecular Formula
- C10H10N2O2
- Molecular Mass
- 190.20 g/mol
Identifiers
CAS Registry Number
4498-68-4
SMILES
CCOC(=O)c1n[nH]c2ccccc12
InChI Key
YLKPTYMNELPKOL-UHFFFAOYSA-N
InChI
InChI=1S/C10H10N2O2/c1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9/h3-6H,2H2,1H3,(H,11,12)
Names and Synonyms
- 1H-Indazole-3-Carboxylic Acid, Ethyl Ester Systematic Name
- 1H-Indazole-3-carboxylic acid, ethyl ester Synonym
- Ethyl 3-indazolecarboxylate Synonym
- NSC 179807 Synonym
- 3-Ethoxycarbonylindazole Synonym
- Ethyl 1H-indazole-3-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.20 g/mol | CAS Common Chemistry |
| 190.20200000000003 g/mol | RDKit | |
| 190.202 g/mol | RDKit | |
| 191.21 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=NNC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10N2O2/c1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9/h3-6H,2H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=YLKPTYMNELPKOL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136-137 °C @ Solvent: Ethanol, 50% | CAS Common Chemistry |
| Name | 1H-Indazole-3-carboxylic acid, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.98 Ų | RDKit |
| 50.66 Ų | chempirical lib | |
| LogP | 1.7395999999999998 | RDKit |
| 1.7396 | RDKit | |
| Molar Refractivity | 52.05020000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 190.07422756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 190.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10N2O2.
