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5-Isopropylhydantoin
CAS: 16935-34-5 | C6H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16935-34-5
Molecular Formula:
C6H10N2O2
Molecular Mass:
142.16 g/mol
Names and Synonyms:
5-Isopropylhydantoin
2,4-Imidazolidinedione, 5-(1-methylethyl)-
Hydantoin, 5-isopropyl-
5-(1-Methylethyl)-2,4-imidazolidinedione
5-Isopropylhydantoin
(±)-5-Isopropylhydantoin
DL-5-Isopropylhydantoin
NSC 163352
NSC 55329
Identifiers:
SMILES:
CC(C)C1N=C(O)N=C1O
InChI:
InChI=1S/C6H10N2O2/c1-3(2)4-5(9)8-6(10)7-4/h3-4H,1-2H3,(H2,7,8,9,10)
Key Properties
Melting Point
144-145 °C @ Solvent: Water
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 | 142.16 g/mol | CAS Common Chemistry |
| 142.158 g/mol | RDKit | |
| 142.07422756 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C(N1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10N2O2/c1-3(2)4-5(9)8-6(10)7-4/h3-4H,1-2H3,(H2,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=PBNUQCWZHRMSMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144-145 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 5-Isopropylhydantoin | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | 0.8951 | RDKit |
| Molar Refractivity | 38.75359999999999 | RDKit |
