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N-(2-Ethoxy-4-Nitrophenyl)Acetamide
CAS: 116496-76-5 | C10H12N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
116496-76-5
Molecular Formula:
C10H12N2O4
Molecular Mass:
224.22 g/mol
Names and Synonyms:
N-(2-Ethoxy-4-Nitrophenyl)Acetamide
Acetamide, N-(2-ethoxy-4-nitrophenyl)-
N-(2-Ethoxy-4-nitrophenyl)acetamide
4-Acetamido-3-ethoxynitrobenzene
4-Acetamido-3-ethoxy-1-nitrobenzene
Identifiers:
SMILES:
CCOc1cc([N+](=O)[O-])ccc1N=C(C)O
InChI:
InChI=1S/C10H12N2O4/c1-3-16-10-6-8(12(14)15)4-5-9(10)11-7(2)13/h4-6H,3H2,1-2H3,(H,11,13)
Key Properties
Melting Point
164-165 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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 | 224.22 g/mol | CAS Common Chemistry |
| 224.216 g/mol | RDKit | |
| 224.079706864 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(C=C1OCC)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2O4/c1-3-16-10-6-8(12(14)15)4-5-9(10)11-7(2)13/h4-6H,3H2,1-2H3,(H,11,13) | CAS Common Chemistry |
| InChI Key | InChIKey=XZWVZJDHIDYKPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164-165 °C | CAS Common Chemistry |
| Name | N-(2-Ethoxy-4-nitrophenyl)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 84.96000000000001 Ų | RDKit |
| LogP | 2.6014 | RDKit |
| Molar Refractivity | 59.663200000000025 | RDKit |
