Back to Search
Molecule
Diethyl Acetamidomalonate
CAS: 1068-90-2 · C9H15NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1068-90-2
- Molecular Formula
- C9H15NO5
- Molecular Mass
- 217.22 g/mol
Identifiers
CAS Registry Number
1068-90-2
SMILES
CCOC(=O)C(N=C(C)O)C(=O)OCC
InChI Key
ISOLMABRZPQKOV-UHFFFAOYSA-N
InChI
InChI=1S/C9H15NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,11)
Names and Synonyms
- Diethyl Acetamidomalonate Synonym
- Propanedioic acid, 2-(acetylamino)-, 1,3-diethyl ester Synonym
- Malonic acid, acetamido-, diethyl ester Synonym
- Propanedioic acid, (acetylamino)-, diethyl ester Synonym
- Diethyl acetamidomalonate Synonym
- Acetamidomalonic acid diethyl ester Synonym
- Diethyl (acetylamino)malonate Synonym
- Diethyl 2-acetamidomalonate Synonym
- Diethyl (N-acetylamino)malonate Synonym
- Diethyl α-(acetylamino)malonate Synonym
- (Acetylamino)malonic acid diethyl ester Synonym
- 2-(Acetylamino)propanedioic acid diethyl ester Synonym
- Diethyl 2-acetylaminomalonate Synonym
- NSC 7645 Synonym
- 2-Acetylamino-malonic acid diethyl ester Synonym
- (Acetylamino)propanedioic acid diethyl ester Synonym
- Diethyl 2-(acetylamino)propanedioate Synonym
- Diethyl 2-(acetamido)propanedioate Synonym
- 1,3-Diethyl 2-acetamidopropanedioate Synonym
- Diethyl acetoamidomalonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.22 g/mol | CAS Common Chemistry |
| 217.22099999999998 g/mol | RDKit | |
| 217.221 g/mol | RDKit | |
| Canonical SMILES | O=C(NC(C(=O)OCC)C(=O)OCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H15NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ISOLMABRZPQKOV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-96 °C | CAS Common Chemistry |
| Name | Diethyl acetamidomalonate | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 0.45759999999999973 | RDKit |
| 0.4576 | RDKit | |
| Molar Refractivity | 52.79180000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 217.09502258 g/mol | RDKit |
| Boiling Point | 185 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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
Convert
Quick conversion
MW = 217.22 g/mol. Edit any field — others recompute live.
