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1-Aminohydantoin
CAS: 6301-02-6 | C3H5N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6301-02-6
Molecular Formula:
C3H5N3O2
Molecular Weight:
115.09199999999998 g/mol
Names and Synonyms:
1-Aminohydantoin
NSC 44144
1-Aminohydantoin
1-Amino-2,4-imidazolidinedione
Hydantoin, 1-amino-
2,4-Imidazolidinedione, 1-amino-
Identifiers:
SMILES:
NN1CC(O)=NC1=O
InChI:
InChI=1S/C3H5N3O2/c4-6-1-2(7)5-3(6)8/h1,4H2,(H,5,7,8)
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 |
|---|---|---|
| cas-canonical-smile | O=C1NC(=O)CN1N None | Legacy Database |
| molecular_mass | 115.09 g/mol | Legacy Database |
| cas-inchi | InChI=1S/C3H5N3O2/c4-6-1-2(7)5-3(6)8/h1,4H2,(H,5,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=KVYKDNGUEZRPGJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 195-196 °C None | Legacy Database |
| cas-name | 1-Aminohydantoin None | Legacy Database |
| LogP | -0.7478 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 115.09199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 115.0381764 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 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 | 78.91999999999999 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.353199999999998 | RDKit |
