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1-Methylhydantoin
CAS: 616-04-6 | C4H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
616-04-6
Molecular Formula:
C4H6N2O2
Molecular Mass:
114.10 g/mol
Names and Synonyms:
1-Methylhydantoin
2,4-Imidazolidinedione, 1-methyl-
Hydantoin, 1-methyl-
1-Methyl-2,4-imidazolidinedione
Dioxy-creatinine
1-Methylhydantoin
1-Methylimidazolidine-2,4-dione
NSC 80560
Identifiers:
SMILES:
CN1CC(O)=NC1=O
InChI:
InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)
Key Properties
Melting Point
156-157 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.10 g/mol | CAS Common Chemistry |
| 114.10399999999998 g/mol | RDKit | |
| 114.042927432 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 |
| LogP | 0.00830000000000014 | RDKit |
| Molar Refractivity | 28.08979999999999 | RDKit |
