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Molecule
1,3-Diethyl 2-(Formylamino)Propanedioate
CAS: 6326-44-9 · C8H13NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6326-44-9
- Molecular Formula
- C8H13NO5
- Molecular Mass
- 203.19 g/mol
Identifiers
CAS Registry Number
6326-44-9
SMILES
CCOC(=O)C(N=CO)C(=O)OCC
InChI Key
PFLHGSJLYNJIOF-UHFFFAOYSA-N
InChI
InChI=1S/C8H13NO5/c1-3-13-7(11)6(9-5-10)8(12)14-4-2/h5-6H,3-4H2,1-2H3,(H,9,10)
Names and Synonyms
- 1,3-Diethyl 2-(Formylamino)Propanedioate Systematic Name
- Propanedioic acid, 2-(formylamino)-, 1,3-diethyl ester Synonym
- Malonic acid, formamido-, diethyl ester Synonym
- Propanedioic acid, (formylamino)-, diethyl ester Synonym
- 1,3-Diethyl 2-(formylamino)propanedioate Synonym
- Diethyl formamidomalonate Synonym
- Formamidomalonic acid diethyl ester Synonym
- (Formylamino)malonic acid diethyl ester Synonym
- Diethyl (formylamino)malonate Synonym
- NSC 224129 Synonym
- NSC 30639 Synonym
- (Formylamino)propanedioic acid diethyl ester Synonym
- Diethyl 2-formamidomalonate Synonym
- 1,3-Diethyl 2-formamidopropanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.19 g/mol | CAS Common Chemistry |
| 203.19399999999996 g/mol | RDKit | |
| 203.194 g/mol | RDKit | |
| Canonical SMILES | O=CNC(C(=O)OCC)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H13NO5/c1-3-13-7(11)6(9-5-10)8(12)14-4-2/h5-6H,3-4H2,1-2H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=PFLHGSJLYNJIOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48.5 °C | CAS Common Chemistry |
| Name | 1,3-Diethyl 2-(formylamino)propanedioate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 85.19000000000001 Ų | RDKit |
| 85.19 Ų | RDKit | |
| LogP | 0.0674999999999999 | RDKit |
| 0.0675 | RDKit | |
| Molar Refractivity | 48.17480000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 203.079372516 g/mol | RDKit |
| Boiling Point | 125-132 °C @ 1-3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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40
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 = 203.19 g/mol. Edit any field — others recompute live.
