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Molecule
1-(Hydroxymethyl)-5,5-Dimethylhydantoin
CAS: 116-25-6 · C6H10N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 116-25-6
- Molecular Formula
- C6H10N2O3
- Molecular Mass
- 158.16 g/mol
Identifiers
CAS Registry Number
116-25-6
SMILES
CC1(C)C(O)=NC(=O)N1CO
InChI Key
SIQZJFKTROUNPI-UHFFFAOYSA-N
InChI
InChI=1S/C6H10N2O3/c1-6(2)4(10)7-5(11)8(6)3-9/h9H,3H2,1-2H3,(H,7,10,11)
Names and Synonyms
- 1-(Hydroxymethyl)-5,5-Dimethylhydantoin Systematic Name
- 2,4-Imidazolidinedione, 1-(hydroxymethyl)-5,5-dimethyl- Synonym
- Hydantoin, 1-(hydroxymethyl)-5,5-dimethyl- Synonym
- 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione Synonym
- 1-(Hydroxymethyl)-5,5-dimethylhydantoin Synonym
- MDM Hydantoin Synonym
- Dantoin MDMH Synonym
- 1-Methylol-5,5-dimethylhydantoin Synonym
- NSC 9185 Synonym
- N-Methylol 5,5-dimethyl hydantoin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.16 g/mol | CAS Common Chemistry |
| 158.15699999999998 g/mol | RDKit | |
| 158.157 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C(N1CO)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10N2O3/c1-6(2)4(10)7-5(11)8(6)3-9/h9H,3H2,1-2H3,(H,7,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=SIQZJFKTROUNPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100 °C | CAS Common Chemistry |
| Name | 1-(Hydroxymethyl)-5,5-dimethylhydantoin | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 73.13000000000001 Ų | RDKit |
| 73.13 Ų | RDKit | |
| 72.9 Ų | chempirical lib | |
| LogP | 0.1069000000000001 | RDKit |
| 0.1069 | RDKit | |
| Molar Refractivity | 38.4636 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 158.06914218 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 158.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10N2O3.
