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Molecule
Methyl 2-[(3-Nitrophenyl)Methylene]-3-Oxobutanoate
CAS: 39562-17-9 · C12H11NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 39562-17-9
- Molecular Formula
- C12H11NO5
- Molecular Mass
- 249.22 g/mol
Identifiers
CAS Registry Number
39562-17-9
SMILES
COC(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(C)=O
InChI Key
LYUBYLJQOZIBQB-UHFFFAOYSA-N
InChI
InChI=1S/C12H11NO5/c1-8(14)11(12(15)18-2)7-9-4-3-5-10(6-9)13(16)17/h3-7H,1-2H3
Names and Synonyms
- Methyl 2-[(3-Nitrophenyl)Methylene]-3-Oxobutanoate Synonym
- Butanoic acid, 2-[(3-nitrophenyl)methylene]-3-oxo-, methyl ester Synonym
- Methyl 2-[(3-nitrophenyl)methylene]-3-oxobutanoate Synonym
- Methyl 2-(3-nitrobenzylidene)acetoacetate Synonym
- (3-Nitrobenzylidene)acetoacetic acid methyl ester Synonym
- Methyl α-acetyl-β-(m-nitrophenyl)acrylate Synonym
- Methyl 2-(m-nitrobenzylidene)acetoacetate Synonym
- Methyl 3-nitrobenzylideneacetoacetate Synonym
- 2-(3-Nitrobenzylidene)acetoacetic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.22 g/mol | CAS Common Chemistry |
| 249.22199999999998 g/mol | RDKit | |
| 249.222 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(=CC1=CC=CC(=C1)N(=O)=O)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H11NO5/c1-8(14)11(12(15)18-2)7-9-4-3-5-10(6-9)13(16)17/h3-7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LYUBYLJQOZIBQB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151-154 °C | CAS Common Chemistry |
| Name | Methyl 2-[(3-nitrophenyl)methylene]-3-oxobutanoate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.50999999999999 Ų | RDKit |
| 86.51 Ų | RDKit | |
| 81.67 Ų | chempirical lib | |
| LogP | 1.7401999999999997 | RDKit |
| 1.7402 | RDKit | |
| Molar Refractivity | 63.770400000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 249.063722452 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 |
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200 ppm
180
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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 = 249.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H11NO5.
