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Molecule
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 Mass
- 100.08 g/mol
Identifiers
CAS Registry Number
461-72-3
SMILES
OC1=NC(O)=NC1
InChI Key
WJRBRSLFGCUECM-UHFFFAOYSA-N
InChI
InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)
Names and Synonyms
- Hydantoin Common Name
- 2,4-Imidazolidinedione Synonym
- Hydantoin Synonym
- 2-Imidazolin-4(or 5)-one, 2-hydroxy- Synonym
- Glycolylurea Synonym
- Imidazole-2,4(3H,5H)-dione Synonym
- NSC 9226 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.08 g/mol | CAS Common Chemistry |
| 100.077 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hydantoin | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=O)CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=WJRBRSLFGCUECM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220 °C | CAS Common Chemistry |
| Name | Hydantoin | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | -0.1295 | RDKit |
| Molar Refractivity | 24.9946 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 100.027277368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 100.08 g/mol. Edit any field — others recompute live.
