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Diazolidinyl Urea
CAS: 78491-02-8 | C8H14N4O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78491-02-8
Molecular Formula:
C8H14N4O7
Molecular Mass:
278.22 g/mol
Names and Synonyms:
Diazolidinyl Urea
Urea, N-[1,3-bis(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl]-N,N′-bis(hydroxymethyl)-
N-[1,3-Bis(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl]-N,N′-bis(hydroxymethyl)urea
Germall II
Diazolidinyl urea
Germaben II-E
N-Hydroxymethyl-N-[1,3-di(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-N′-hydroxymethylurea
1-[1,3-Bis(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-1,3-bis(hydroxymethyl)urea
Diazolidinylurea
Identifiers:
SMILES:
O=C1C(N(CO)C(O)=NCO)N(CO)C(=O)N1CO
InChI:
InChI=1S/C8H14N4O7/c13-1-9-7(18)10(2-14)5-6(17)12(4-16)8(19)11(5)3-15/h5,13-16H,1-4H2,(H,9,18)
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.22 g/mol | CAS Common Chemistry |
| 278.221 g/mol | RDKit | |
| 278.086248788 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diazolidinyl_urea | CAS Common Chemistry |
| Name | Diazolidinyl urea | CAS Common Chemistry |
| Canonical SMILES | O=C(NCO)N(CO)C1C(=O)N(C(=O)N1CO)CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H14N4O7/c13-1-9-7(18)10(2-14)5-6(17)12(4-16)8(19)11(5)3-15/h5,13-16H,1-4H2,(H,9,18) | CAS Common Chemistry |
| InChI Key | InChIKey=SOROIESOUPGGFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 157.37 Ų | RDKit |
| LogP | -3.408099999999999 | RDKit |
| Molar Refractivity | 58.11500000000003 | RDKit |
