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Molecule
1,3-Diethyl 2-Nitropropanedioate
CAS: 603-67-8 · C7H11NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 603-67-8
- Molecular Formula
- C7H11NO6
- Molecular Mass
- 205.17 g/mol
Identifiers
CAS Registry Number
603-67-8
SMILES
CCOC(=O)C(C(=O)OCC)[N+](=O)[O-]
InChI Key
DAKKWKYIQGMKOS-UHFFFAOYSA-N
InChI
InChI=1S/C7H11NO6/c1-3-13-6(9)5(8(11)12)7(10)14-4-2/h5H,3-4H2,1-2H3
Names and Synonyms
- 1,3-Diethyl 2-Nitropropanedioate Synonym
- Propanedioic acid, 2-nitro-, 1,3-diethyl ester Synonym
- Malonic acid, nitro-, diethyl ester Synonym
- Propanedioic acid, nitro-, diethyl ester Synonym
- 1,3-Diethyl 2-nitropropanedioate Synonym
- Diethyl nitromalonate Synonym
- NSC 140874 Synonym
- Diethyl 2-nitromalonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.17 g/mol | CAS Common Chemistry |
| 205.16599999999997 g/mol | RDKit | |
| 205.166 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C(C(=O)OCC)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H11NO6/c1-3-13-6(9)5(8(11)12)7(10)14-4-2/h5H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DAKKWKYIQGMKOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Diethyl 2-nitropropanedioate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 95.74000000000001 Ų | RDKit |
| 95.74 Ų | RDKit | |
| 90.9 Ų | chempirical lib | |
| LogP | -0.24209999999999998 | RDKit |
| -0.2421 | RDKit | |
| Molar Refractivity | 44.04840000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 205.058637072 g/mol | RDKit |
| Boiling Point | 152-153 °C @ 37-38 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 205.17 g/mol. Edit any field — others recompute live.
