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Molecule
1-Methylhydantoin
CAS: 616-04-6 · C4H6N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 616-04-6
- Molecular Formula
- C4H6N2O2
- Molecular Mass
- 114.10 g/mol
Identifiers
CAS Registry Number
616-04-6
SMILES
CN1CC(O)=NC1=O
InChI Key
RHYBFKMFHLPQPH-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)
Names and Synonyms
- 1-Methylhydantoin Synonym
- 2,4-Imidazolidinedione, 1-methyl- Synonym
- Hydantoin, 1-methyl- Synonym
- 1-Methyl-2,4-imidazolidinedione Synonym
- Dioxy-creatinine Synonym
- 1-Methylhydantoin Synonym
- 1-Methylimidazolidine-2,4-dione Synonym
- NSC 80560 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.10 g/mol | CAS Common Chemistry |
| 114.10399999999998 g/mol | RDKit | |
| 114.104 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)CN1C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=RHYBFKMFHLPQPH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156-157 °C | CAS Common Chemistry |
| Name | 1-Methylhydantoin | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.9 Ų | RDKit |
| 52.67 Ų | chempirical lib | |
| LogP | 0.00830000000000014 | RDKit |
| 0.0083 | RDKit | |
| Molar Refractivity | 28.08979999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 114.042927432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 114.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6N2O2.
