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Molecule
5-Hydantoinacetic Acid
CAS: 5427-26-9 · C5H6N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5427-26-9
- Molecular Formula
- C5H6N2O4
- Molecular Mass
- 158.11 g/mol
Identifiers
CAS Registry Number
5427-26-9
SMILES
O=C(O)CC1N=C(O)N=C1O
InChI Key
DQQLZADYSWBCOX-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)
Names and Synonyms
- 5-Hydantoinacetic Acid Systematic Name
- 4-Imidazolidineacetic acid, 2,5-dioxo- Synonym
- 2,5-Dioxo-4-imidazolidineacetic acid Synonym
- 5-Hydantoinacetic acid Synonym
- 5-(Carboxymethyl)hydantoin Synonym
- 2,4-Dioxoimidazolidine-5-acetic acid Synonym
- DL-5-(Carboxymethyl)hydantoin Synonym
- NSC 14985 Synonym
- NSC 49347 Synonym
- (2,5-Dioxoimidazolidin-4-yl)acetic acid Synonym
- 2-(2,5-Dioxoimidazolidin-4-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.11 g/mol | CAS Common Chemistry |
| 158.113 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C(N1)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=DQQLZADYSWBCOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220-225 °C | CAS Common Chemistry |
| Name | 5-Hydantoinacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 102.48 Ų | RDKit |
| LogP | -0.28619999999999984 | RDKit |
| -0.2862 | RDKit | |
| Molar Refractivity | 36.1684 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 158.032756672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 158.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6N2O4.
