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Molecule
N1,N2-Bis(2-Hydroxyethyl)Ethanediamide
CAS: 1871-89-2 · C6H12N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1871-89-2
- Molecular Formula
- C6H12N2O4
- Molecular Mass
- 176.17 g/mol
Identifiers
CAS Registry Number
1871-89-2
SMILES
O=C(NCCO)C(=O)NCCO
InChI Key
FPQJEXTVQZHURJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H12N2O4/c9-3-1-7-5(11)6(12)8-2-4-10/h9-10H,1-4H2,(H,7,11)(H,8,12)
Names and Synonyms
- N1,N2-Bis(2-Hydroxyethyl)Ethanediamide Systematic Name
- Ethanediamide, N1,N2-bis(2-hydroxyethyl)- Synonym
- Oxamide, N,N′-bis(2-hydroxyethyl)- Synonym
- Ethanediamide, N,N′-bis(2-hydroxyethyl)- Synonym
- N1,N2-Bis(2-hydroxyethyl)ethanediamide Synonym
- BK 7 Synonym
- BK 7 (amide) Synonym
- N,N′-Bis(2-hydroxyethyl)oxamide Synonym
- NSC 3646 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.17 g/mol | CAS Common Chemistry |
| 176.17199999999997 g/mol | RDKit | |
| 176.172 g/mol | RDKit | |
| Canonical SMILES | O=C(NCCO)C(=O)NCCO | CAS Common Chemistry |
| InChI | InChI=1S/C6H12N2O4/c9-3-1-7-5(11)6(12)8-2-4-10/h9-10H,1-4H2,(H,7,11)(H,8,12) | CAS Common Chemistry |
| InChI Key | InChIKey=FPQJEXTVQZHURJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168 °C | CAS Common Chemistry |
| Name | N1,N2-Bis(2-hydroxyethyl)ethanediamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 98.66000000000001 Ų | RDKit |
| 98.66 Ų | RDKit | |
| LogP | -2.7965999999999993 | RDKit |
| -2.7966 | RDKit | |
| Molar Refractivity | 40.19100000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 176.079706864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 176.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12N2O4.
