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Hydantoin
CAS: 461-72-3 | C3H4N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
461-72-3
Molecular Formula:
C3H4N2O2
Molecular Weight:
100.077 g/mol
Names and Synonyms:
Hydantoin
NSC 9226
Imidazole-2,4(3H,5H)-dione
Glycolylurea
2-Imidazolin-4(or 5)-one, 2-hydroxy-
Hydantoin
2,4-Imidazolidinedione
Identifiers:
SMILES:
OC1=NC(O)=NC1
InChI:
InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)
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 | 100.08 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Hydantoin None | Legacy Database |
| cas-canonical-smile | O=C1NC(=O)CN1 None | Legacy Database |
| cas-inchi | InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=WJRBRSLFGCUECM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 220 °C None | Legacy Database |
| cas-name | Hydantoin None | Legacy Database |
| wikipedia-name | Hydantoin None | Legacy Database |
| LogP | -0.1295 | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.9946 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 100.077 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 100.027277368 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 65.18 Ų | RDKit |
