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Molecule
5-Isopropylhydantoin
CAS: 16935-34-5 · C6H10N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16935-34-5
- Molecular Formula
- C6H10N2O2
- Molecular Mass
- 142.16 g/mol
Identifiers
CAS Registry Number
16935-34-5
SMILES
CC(C)C1N=C(O)N=C1O
InChI Key
PBNUQCWZHRMSMS-UHFFFAOYSA-N
InChI
InChI=1S/C6H10N2O2/c1-3(2)4-5(9)8-6(10)7-4/h3-4H,1-2H3,(H2,7,8,9,10)
Names and Synonyms
- 5-Isopropylhydantoin Systematic Name
- 2,4-Imidazolidinedione, 5-(1-methylethyl)- Synonym
- Hydantoin, 5-isopropyl- Synonym
- 5-(1-Methylethyl)-2,4-imidazolidinedione Synonym
- 5-Isopropylhydantoin Synonym
- (±)-5-Isopropylhydantoin Synonym
- DL-5-Isopropylhydantoin Synonym
- NSC 163352 Synonym
- NSC 55329 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.16 g/mol | CAS Common Chemistry |
| 142.158 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 142.07422756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 142.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10N2O2.
