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Hydantoic Acid
CAS: 462-60-2 | C3H6N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
462-60-2
Molecular Formula:
C3H6N2O3
Molecular Weight:
118.09199999999998 g/mol
Names and Synonyms:
Hydantoic Acid
2-(Carbamoylamino)acetic acid
2-Ureidoacetic acid
NSC 49417
N-(Carboxymethyl)urea
N-Carbamylglycine
Acetic acid, [(aminocarbonyl)amino]-
Urea, (carboxymethyl)-
N-Carbamoylglycine
Glycoluric acid
Carbamoylglycine
Ureidoacetic acid
N-(Aminocarbonyl)glycine
Glycine, N-carbamoyl-
Hydantoic acid
Glycine, N-(aminocarbonyl)-
Identifiers:
SMILES:
N=C(O)NCC(=O)O
InChI:
InChI=1S/C3H6N2O3/c4-3(8)5-1-2(6)7/h1H2,(H,6,7)(H3,4,5,8)
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 |
|---|---|---|
| wikipedia-name | Hydantoic acid None | Legacy Database |
| molecular_mass | 118.09 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Hydantoic_acid None | Legacy Database |
| cas-canonical-smile | O=C(N)NCC(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C3H6N2O3/c4-3(8)5-1-2(6)7/h1H2,(H,6,7)(H3,4,5,8) None | Legacy Database |
| cas-inchi-key | InChIKey=KZVRXPPUJQRGFN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 179-180 °C None | Legacy Database |
| LogP | -0.8466300000000002 | RDKit |
| cas-name | Hydantoic acid None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.09199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.037842052 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 | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 93.41000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.994 | RDKit |
