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1-Aminohydantoin Hydrochloride
CAS: 2827-56-7 | C3H6ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2827-56-7
Molecular Formula:
C3H6ClN3O2
Molecular Mass:
151.55 g/mol
Names and Synonyms:
1-Aminohydantoin Hydrochloride
2,4-Imidazolidinedione, 1-amino-, hydrochloride (1:1)
Hydantoin, 1-amino-, hydrochloride
2,4-Imidazolidinedione, 1-amino-, monohydrochloride
1-Aminohydantoin hydrochloride
1-Amino-2,4-imidazolidinedione monohydrochloride
1-Aminoimidazolidine-2,4-dione hydrochloride
Identifiers:
SMILES:
Cl.NN1CC(O)=NC1=O
InChI:
InChI=1S/C3H5N3O2.ClH/c4-6-1-2(7)5-3(6)8;/h1,4H2,(H,5,7,8);1H
Key Properties
Melting Point
202-203 °C
CAS Common Chemistry
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 | 151.55 g/mol | CAS Common Chemistry |
| 151.553 g/mol | RDKit | |
| 151.014854112 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1NC(=O)CN1N | CAS Common Chemistry |
| InChI | InChI=1S/C3H5N3O2.ClH/c4-6-1-2(7)5-3(6)8;/h1,4H2,(H,5,7,8);1H | CAS Common Chemistry |
| InChI Key | InChIKey=WEOHANUVLKERQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202-203 °C | CAS Common Chemistry |
| Name | 1-Aminohydantoin hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.91999999999999 Ų | RDKit |
| LogP | -0.3259999999999999 | RDKit |
| Molar Refractivity | 33.6012 | RDKit |
