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1-(Phenylmethyl)-2,4-Imidazolidinedione
CAS: 6777-05-5 | C10H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6777-05-5
Molecular Formula:
C10H10N2O2
Molecular Mass:
190.20 g/mol
Names and Synonyms:
1-(Phenylmethyl)-2,4-Imidazolidinedione
2,4-Imidazolidinedione, 1-(phenylmethyl)-
Hydantoin, 1-benzyl-
1-(Phenylmethyl)-2,4-imidazolidinedione
1-Benzylhydantoin
1-Benzylimidazolidine-2,4-dione
Identifiers:
SMILES:
O=C1N=C(O)CN1Cc1ccccc1
InChI:
InChI=1S/C10H10N2O2/c13-9-7-12(10(14)11-9)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,13,14)
Key Properties
Melting Point
252-254 °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 | 190.20 g/mol | CAS Common Chemistry |
| 190.20200000000003 g/mol | RDKit | |
| 190.07422756 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)CN1CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10N2O2/c13-9-7-12(10(14)11-9)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=VJUNTPRQTFDQMF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 252-254 °C | CAS Common Chemistry |
| Name | 1-(Phenylmethyl)-2,4-imidazolidinedione | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.9 Ų | RDKit |
| LogP | 1.5787 | RDKit |
| Molar Refractivity | 52.31180000000003 | RDKit |
