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Molecule
2-Propenoic Acid, 3-(3-Nitrophenyl)-, Ethyl Ester
CAS: 5396-71-4 · C11H11NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5396-71-4
- Molecular Formula
- C11H11NO4
- Molecular Mass
- 221.21 g/mol
Identifiers
CAS Registry Number
5396-71-4
SMILES
CCOC(=O)C=Cc1cccc([N+](=O)[O-])c1
InChI Key
QZEPRSLOWNHADS-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO4/c1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-8H,2H2,1H3
Names and Synonyms
- 2-Propenoic Acid, 3-(3-Nitrophenyl)-, Ethyl Ester Synonym
- 2-Propenoic acid, 3-(3-nitrophenyl)-, ethyl ester Synonym
- Cinnamic acid, m-nitro-, ethyl ester Synonym
- Ethyl m-nitrocinnamate Synonym
- Ethyl 3-nitrocinnamate Synonym
- 3-(3-Nitrophenyl)-2-propenoic acid ethyl ester Synonym
- NSC 4346 Synonym
- 3-(3-Nitrophenyl)acrylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.21 g/mol | CAS Common Chemistry |
| 221.212 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=CC1=CC=CC(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO4/c1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-8H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QZEPRSLOWNHADS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110 °C | CAS Common Chemistry |
| Name | 2-Propenoic acid, 3-(3-nitrophenyl)-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.44 Ų | RDKit |
| 64.6 Ų | chempirical lib | |
| LogP | 2.1711 | RDKit |
| Molar Refractivity | 58.76340000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 221.068807832 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 = 221.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H11NO4.
