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Molecule
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
Identifiers
CAS Registry Number
39562-22-6
SMILES
COCCOC(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(C)=O
InChI Key
UVZJPCAZMGLNTB-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Methoxyethyl 2-[(3-Nitrophenyl)Methylene]-3-Oxobutanoate Synonym
- Butanoic acid, 2-[(3-nitrophenyl)methylene]-3-oxo-, 2-methoxyethyl ester Synonym
- 2-Methoxyethyl 2-[(3-nitrophenyl)methylene]-3-oxobutanoate Synonym
- 2-Methoxyethyl 2-(3-nitrobenzylidene)acetoacetate Synonym
- 2-Methoxyethyl 2-(m-nitrobenzylidene)acetoacetate Synonym
- 2-Methoxyethyl 2-(3-nitrobenzylidene)-3-oxobutanoate Synonym
- 2-Methoxyethyl2-(3-nitrobenzylidene)-3-oxobutanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 293.28 g/mol | CAS Common Chemistry |
| 293.27500000000003 g/mol | RDKit | |
| 293.275 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 |
| 95.74 Ų | RDKit | |
| 90.9 Ų | chempirical lib | |
| LogP | 1.7568000000000001 | RDKit |
| 1.7568 | RDKit | |
| Molar Refractivity | 74.58940000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 293.0899372 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 |
|---|
200 ppm
180
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20
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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.
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MW = 293.28 g/mol. Edit any field — others recompute live.
