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5-(Phenylmethyl)-2,4-Imidazolidinedione
CAS: 3530-82-3 | C10H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3530-82-3
Molecular Formula:
C10H10N2O2
Molecular Mass:
190.20 g/mol
Names and Synonyms:
5-(Phenylmethyl)-2,4-Imidazolidinedione
2,4-Imidazolidinedione, 5-(phenylmethyl)-
Hydantoin, 5-benzyl-
5-(Phenylmethyl)-2,4-imidazolidinedione
5-Benzylhydantoin
Benzylhydantoin
DL-5-Benzylhydantoin
NSC 30459
NSC 50842
Identifiers:
SMILES:
OC1=NC(Cc2ccccc2)C(O)=N1
InChI:
InChI=1S/C10H10N2O2/c13-9-8(11-10(14)12-9)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,12,13,14)
Key Properties
Melting Point
188-189 °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 |
| 190.202 g/mol | RDKit | |
| 190.07422756 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C(N1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10N2O2/c13-9-8(11-10(14)12-9)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=DBOMTIHROGSFTI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 188-189 °C | CAS Common Chemistry |
| Name | 5-(Phenylmethyl)-2,4-imidazolidinedione | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | 1.4818 | RDKit |
| Molar Refractivity | 54.06160000000001 | RDKit |
