Back to Search
N,N′-Diacetylethylenediamine
CAS: 871-78-3 | C6H12N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
871-78-3
Molecular Formula:
C6H12N2O2
Molecular Weight:
144.174 g/mol
Names and Synonyms:
N,N′-Diacetylethylenediamine
1,2-Bis(acetylamino)ethane
1,2-Ethylene bisacetamide
NSC 603
N-[2-(Acetylamino)ethylene]acetamide
1,2-Diacetamidoethane
Diacetylethylenediamine
N,N′-Ethylenebisacetamide
N,N′-Diacetylethylenediamine
1,2-Ethanediamine, N,N′-diacetyl-
N,N′-1,2-Ethanediylbis[acetamide]
Acetamide, N,N′-ethylenebis-
Acetamide, N,N′-1,2-ethanediylbis-
Identifiers:
SMILES:
CC(O)=NCCN=C(C)O
InChI:
InChI=1S/C6H12N2O2/c1-5(9)7-3-4-8-6(2)10/h3-4H2,1-2H3,(H,7,9)(H,8,10)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 144.17 g/mol | Legacy Database |
| cas-boiling-point | 200 °C @ Press: 2.5 Torr None | Legacy Database |
| cas-canonical-smile | O=C(NCCNC(=O)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12N2O2/c1-5(9)7-3-4-8-6(2)10/h3-4H2,1-2H3,(H,7,9)(H,8,10) None | Legacy Database |
| cas-inchi-key | InChIKey=WNYIBZHOMJZDKN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 175 °C None | Legacy Database |
| cas-name | N,N′-Diacetylethylenediamine None | Legacy Database |
| LogP | 0.9392 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.174 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.089877624 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 65.18 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.209600000000016 | RDKit |
