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Molecule
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 Mass
- 118.09 g/mol
Identifiers
CAS Registry Number
462-60-2
SMILES
N=C(O)NCC(=O)O
InChI Key
KZVRXPPUJQRGFN-UHFFFAOYSA-N
InChI
InChI=1S/C3H6N2O3/c4-3(8)5-1-2(6)7/h1H2,(H,6,7)(H3,4,5,8)
Names and Synonyms
- Hydantoic Acid Common Name
- Glycine, N-(aminocarbonyl)- Synonym
- Hydantoic acid Synonym
- Glycine, N-carbamoyl- Synonym
- N-(Aminocarbonyl)glycine Synonym
- Ureidoacetic acid Synonym
- Carbamoylglycine Synonym
- Glycoluric acid Synonym
- N-Carbamoylglycine Synonym
- Urea, (carboxymethyl)- Synonym
- Acetic acid, [(aminocarbonyl)amino]- Synonym
- N-Carbamylglycine Synonym
- N-(Carboxymethyl)urea Synonym
- NSC 49417 Synonym
- 2-Ureidoacetic acid Synonym
- 2-(Carbamoylamino)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.09 g/mol | CAS Common Chemistry |
| 118.09199999999998 g/mol | RDKit | |
| 118.092 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hydantoic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(N)NCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C3H6N2O3/c4-3(8)5-1-2(6)7/h1H2,(H,6,7)(H3,4,5,8) | CAS Common Chemistry |
| InChI Key | InChIKey=KZVRXPPUJQRGFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 179-180 °C | CAS Common Chemistry |
| Name | Hydantoic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 93.41000000000001 Ų | RDKit |
| 93.41 Ų | RDKit | |
| LogP | -0.8466300000000002 | RDKit |
| -0.8466 | RDKit | |
| -0.77 | chempirical lib | |
| Molar Refractivity | 25.994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 118.037842052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 118.09 g/mol. Edit any field — others recompute live.
