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Molecule
N,N′-Diacetylethylenediamine
CAS: 871-78-3 · C6H12N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 871-78-3
- Molecular Formula
- C6H12N2O2
- Molecular Mass
- 144.17 g/mol
Identifiers
CAS Registry Number
871-78-3
SMILES
CC(O)=NCCN=C(C)O
InChI Key
WNYIBZHOMJZDKN-UHFFFAOYSA-N
InChI
InChI=1S/C6H12N2O2/c1-5(9)7-3-4-8-6(2)10/h3-4H2,1-2H3,(H,7,9)(H,8,10)
Names and Synonyms
- N,N′-Diacetylethylenediamine Systematic Name
- Acetamide, N,N′-1,2-ethanediylbis- Synonym
- Acetamide, N,N′-ethylenebis- Synonym
- N,N′-1,2-Ethanediylbis[acetamide] Synonym
- 1,2-Ethanediamine, N,N′-diacetyl- Synonym
- N,N′-Diacetylethylenediamine Synonym
- N,N′-Ethylenebisacetamide Synonym
- Diacetylethylenediamine Synonym
- 1,2-Diacetamidoethane Synonym
- N-[2-(Acetylamino)ethylene]acetamide Synonym
- NSC 603 Synonym
- 1,2-Ethylene bisacetamide Synonym
- 1,2-Bis(acetylamino)ethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.17 g/mol | CAS Common Chemistry |
| 144.174 g/mol | RDKit | |
| Canonical SMILES | O=C(NCCNC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12N2O2/c1-5(9)7-3-4-8-6(2)10/h3-4H2,1-2H3,(H,7,9)(H,8,10) | CAS Common Chemistry |
| InChI Key | InChIKey=WNYIBZHOMJZDKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175 °C | CAS Common Chemistry |
| Name | N,N′-Diacetylethylenediamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | 0.9392 | RDKit |
| Molar Refractivity | 41.209600000000016 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 144.089877624 g/mol | RDKit |
| Boiling Point | 200 °C @ 2.5 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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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.
External Resources
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MW = 144.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12N2O2.
