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Molecule
(T-4)-Bis[Mono[(4-Nitrophenyl)Methyl] Propanedioato-Κo3,Κo′1]Magnesium
CAS: 83972-01-4 · C20H16MgN2O12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 83972-01-4
- Molecular Formula
- C20H16MgN2O12
- Molecular Mass
- 500.66 g/mol
Identifiers
CAS Registry Number
83972-01-4
SMILES
O=C([O-])CC(=O)OCc1ccc([N+](=O)[O-])cc1.O=C([O-])CC(=O)OCc1ccc([N+](=O)[O-])cc1.[Mg+2]
InChI Key
WAFDWKYNSTVECG-UHFFFAOYSA-L
InChI
InChI=1S/2C10H9NO6.Mg/c2*12-9(13)5-10(14)17-6-7-1-3-8(4-2-7)11(15)16;/h2*1-4H,5-6H2,(H,12,13);/q;;+2/p-2
Names and Synonyms
- (T-4)-Bis[Mono[(4-Nitrophenyl)Methyl] Propanedioato-Κo3,Κo′1]Magnesium Synonym
- Magnesium, bis[mono[(4-nitrophenyl)methyl] propanedioato-κO3,κO′1]-, (T-4)- Synonym
- Magnesium, bis[mono[(4-nitrophenyl)methyl] propanedioato]-, (T-4)- Synonym
- Magnesium, bis[mono[(4-nitrophenyl)methyl] propanedioato-κO1′,κO3]-, (T-4)- Synonym
- Propanedioic acid, mono[(4-nitrophenyl)methyl] ester, magnesium complex Synonym
- (T-4)-Bis[mono[(4-nitrophenyl)methyl] propanedioato-κO3,κO′1]magnesium Synonym
- Magnesium p-nitrobenzyl malonate Synonym
- Magnesium 4-nitrobenzyl malonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 500.66 g/mol | CAS Common Chemistry |
| 500.6550000000003 g/mol | RDKit | |
| 500.655 g/mol | RDKit | |
| 504.687 g/mol | chempirical lib | |
| Canonical SMILES | O=C1[O-][Mg+2]2(O=C(OCC3=CC=C(C=C3)N(=O)=O)C1)O=C(OCC4=CC=C(C=C4)N(=O)=O)CC(=O)[O-]2 | CAS Common Chemistry |
| InChI | InChI=1S/2C10H9NO6.Mg/c2*12-9(13)5-10(14)17-6-7-1-3-8(4-2-7)11(15)16;/h2*1-4H,5-6H2,(H,12,13);/q;;+2/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=WAFDWKYNSTVECG-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | (T-4)-Bis[mono[(4-nitrophenyl)methyl] propanedioato-κO3,κO′1]magnesium | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 219.13999999999996 Ų | RDKit |
| 219.14 Ų | RDKit | |
| LogP | -0.8247999999999984 | RDKit |
| -0.8248 | RDKit | |
| Molar Refractivity | 110.78680000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 500.0553656519999 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.
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MW = 500.66 g/mol. Edit any field — others recompute live.
