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Molecule
1H-Indole-2-Carboxylic Acid, 7-Nitro-, Ethyl Ester
CAS: 6960-46-9 · C11H10N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6960-46-9
- Molecular Formula
- C11H10N2O4
- Molecular Mass
- 234.21 g/mol
Identifiers
CAS Registry Number
6960-46-9
SMILES
CCOC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1
InChI Key
GTZAIVBXGPLYGD-UHFFFAOYSA-N
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
Names and Synonyms
- 1H-Indole-2-Carboxylic Acid, 7-Nitro-, Ethyl Ester Systematic Name
- 1H-Indole-2-carboxylic acid, 7-nitro-, ethyl ester Synonym
- Indole-2-carboxylic acid, 7-nitro-, ethyl ester Synonym
- NSC 69878 Synonym
- Ethyl 7-nitroindole-2-carboxylate Synonym
- Ethyl 7-nitro-1H-indole-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.21 g/mol | CAS Common Chemistry |
| 234.21099999999998 g/mol | RDKit | |
| 234.211 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 |
| 85.23 Ų | RDKit | |
| LogP | 2.2527999999999997 | RDKit |
| 2.2528 | RDKit | |
| Molar Refractivity | 60.90960000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 234.0640568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 234.21 g/mol. Edit any field — others recompute live.
