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2-Methoxyethyl 2-[(3-Nitrophenyl)Methylene]-3-Oxobutanoate
CAS: 39562-22-6 | C14H15NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39562-22-6
Molecular Formula:
C14H15NO6
Molecular Mass:
293.28 g/mol
Names and Synonyms:
2-Methoxyethyl 2-[(3-Nitrophenyl)Methylene]-3-Oxobutanoate
Butanoic acid, 2-[(3-nitrophenyl)methylene]-3-oxo-, 2-methoxyethyl ester
2-Methoxyethyl 2-[(3-nitrophenyl)methylene]-3-oxobutanoate
2-Methoxyethyl 2-(3-nitrobenzylidene)acetoacetate
2-Methoxyethyl 2-(m-nitrobenzylidene)acetoacetate
2-Methoxyethyl 2-(3-nitrobenzylidene)-3-oxobutanoate
2-Methoxyethyl2-(3-nitrobenzylidene)-3-oxobutanoate
Identifiers:
SMILES:
COCCOC(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(C)=O
InChI:
InChI=1S/C14H15NO6/c1-10(16)13(14(17)21-7-6-20-2)9-11-4-3-5-12(8-11)15(18)19/h3-5,8-9H,6-7H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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 | 293.28 g/mol | CAS Common Chemistry |
| 293.27500000000003 g/mol | RDKit | |
| 293.0899372 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCOC)C(=CC1=CC=CC(=C1)N(=O)=O)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H15NO6/c1-10(16)13(14(17)21-7-6-20-2)9-11-4-3-5-12(8-11)15(18)19/h3-5,8-9H,6-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UVZJPCAZMGLNTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methoxyethyl 2-[(3-nitrophenyl)methylene]-3-oxobutanoate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.74000000000001 Ų | RDKit |
| LogP | 1.7568000000000001 | RDKit |
| Molar Refractivity | 74.58940000000003 | RDKit |
