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1H-Indole-2-Carboxylic Acid, 7-Nitro-, Ethyl Ester
CAS: 6960-46-9 | C11H10N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6960-46-9
Molecular Formula:
C11H10N2O4
Molecular Mass:
234.21 g/mol
Names and Synonyms:
1H-Indole-2-Carboxylic Acid, 7-Nitro-, Ethyl Ester
1H-Indole-2-carboxylic acid, 7-nitro-, ethyl ester
Indole-2-carboxylic acid, 7-nitro-, ethyl ester
NSC 69878
Ethyl 7-nitroindole-2-carboxylate
Ethyl 7-nitro-1H-indole-2-carboxylate
Identifiers:
SMILES:
CCOC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1
InChI:
InChI=1S/C11H10N2O4/c1-2-17-11(14)8-6-7-4-3-5-9(13(15)16)10(7)12-8/h3-6,12H,2H2,1H3
Key Properties
Melting Point
92-93 °C @ Solvent: Ethyl acetate
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.21 g/mol | CAS Common Chemistry |
| 234.21099999999998 g/mol | RDKit | |
| 234.0640568 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC=2C=CC=C(C2N1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C11H10N2O4/c1-2-17-11(14)8-6-7-4-3-5-9(13(15)16)10(7)12-8/h3-6,12H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GTZAIVBXGPLYGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92-93 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 1H-Indole-2-carboxylic acid, 7-nitro-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 85.22999999999999 Ų | RDKit |
| LogP | 2.2527999999999997 | RDKit |
| Molar Refractivity | 60.90960000000001 | RDKit |
