Back to Search
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 Weight:
151.553 g/mol
Names and Synonyms:
1-Aminohydantoin Hydrochloride
1-Aminoimidazolidine-2,4-dione hydrochloride
1-Amino-2,4-imidazolidinedione monohydrochloride
1-Aminohydantoin hydrochloride
2,4-Imidazolidinedione, 1-amino-, monohydrochloride
Hydantoin, 1-amino-, hydrochloride
2,4-Imidazolidinedione, 1-amino-, hydrochloride (1:1)
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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.55 g/mol | Legacy Database |
| cas-canonical-smile | Cl.O=C1NC(=O)CN1N | Legacy Database | |
| cas-inchi | InChI=1S/C3H5N3O2.ClH/c4-6-1-2(7)5-3(6)8;/h1,4H2,(H,5,7,8);1H | Legacy Database | |
| cas-inchi-key | InChIKey=WEOHANUVLKERQI-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 202-203 °C | Legacy Database | |
| cas-name | 1-Aminohydantoin hydrochloride | Legacy Database | |
| LogP | -0.3259999999999999 | RDKit | |
| Molecular | Molecular Weight | 151.553 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.014854112 g/mol | RDKit |
| Heavy | Heavy Atom Count | 9 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 78.91999999999999 Ų | RDKit |
| Molar | Molar Refractivity | 33.6012 | RDKit |
