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Molecule
Allantoin
CAS: 97-59-6 · C4H6N4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 97-59-6
- Molecular Formula
- C4H6N4O3
- Molecular Mass
- 158.12 g/mol
Identifiers
CAS Registry Number
97-59-6
SMILES
N=C(O)NC1N=C(O)N=C1O
InChI Key
POJWUDADGALRAB-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
Names and Synonyms
- Allantoin Common Name
- Urea, N-(2,5-dioxo-4-imidazolidinyl)- Synonym
- Allantoin Synonym
- Urea, (2,5-dioxo-4-imidazolidinyl)- Synonym
- N-(2,5-Dioxo-4-imidazolidinyl)urea Synonym
- Cordianine Synonym
- Glyoxyldiureide Synonym
- 5-Ureidohydantoin Synonym
- Allantol Synonym
- Sebical Synonym
- Glyoxyldiureid Synonym
- Glyoxylic diureide Synonym
- (2,5-Dioxo-4-imidazolidinyl)urea Synonym
- DL-Allantoin Synonym
- (±)-Allantoin Synonym
- Psoralon Synonym
- Septalan Synonym
- NSC 7606 Synonym
- Allantion Synonym
- SD 101 Synonym
- 1-(2,5-Dioxoimidazolidin-4-yl)urea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.12 g/mol | CAS Common Chemistry |
| 158.117 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Allantoin | CAS Common Chemistry |
| Canonical SMILES | O=C(N)NC1NC(=O)NC1=O | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=POJWUDADGALRAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 239 °C | CAS Common Chemistry |
| Name | Allantoin | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 121.29 Ų | RDKit |
| 109.44 Ų | chempirical lib | |
| LogP | -0.7210300000000001 | RDKit |
| -0.721 | RDKit | |
| Molar Refractivity | 37.406800000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 158.043990052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 158.12 g/mol. Edit any field — others recompute live.
