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Molecule
Ethyl 3-Nitro-Β-Oxobenzenepropanoate
CAS: 52119-38-7 · C11H11NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52119-38-7
- Molecular Formula
- C11H11NO5
- Molecular Mass
- 237.21 g/mol
Identifiers
CAS Registry Number
52119-38-7
SMILES
CCOC(=O)CC(=O)c1cccc([N+](=O)[O-])c1
InChI Key
DSOJMGUVLXTQSE-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO5/c1-2-17-11(14)7-10(13)8-4-3-5-9(6-8)12(15)16/h3-6H,2,7H2,1H3
Names and Synonyms
- Ethyl 3-Nitro-Β-Oxobenzenepropanoate Common Name
- Benzenepropanoic acid, 3-nitro-β-oxo-, ethyl ester Synonym
- Acetic acid, (m-nitrobenzoyl)-, ethyl ester Synonym
- Ethyl 3-nitro-β-oxobenzenepropanoate Synonym
- Ethyl(m-nitrobenzoyl)acetate Synonym
- Ethyl (3-nitrobenzoyl)acetate Synonym
- Ethyl 3-(3-nitrophenyl)-3-oxopropanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.21 g/mol | CAS Common Chemistry |
| 237.211 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CC(=O)C1=CC=CC(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO5/c1-2-17-11(14)7-10(13)8-4-3-5-9(6-8)12(15)16/h3-6H,2,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DSOJMGUVLXTQSE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75-77 °C | CAS Common Chemistry |
| Name | Ethyl 3-nitro-β-oxobenzenepropanoate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.51 Ų | RDKit |
| 81.67 Ų | chempirical lib | |
| LogP | 1.7307 | RDKit |
| Molar Refractivity | 58.67690000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 237.063722452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 237.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H11NO5.
