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Molecule
1-(Phenylmethyl)-2,4-Imidazolidinedione
CAS: 6777-05-5 · C10H10N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6777-05-5
- Molecular Formula
- C10H10N2O2
- Molecular Mass
- 190.20 g/mol
Identifiers
CAS Registry Number
6777-05-5
SMILES
O=C1N=C(O)CN1Cc1ccccc1
InChI Key
VJUNTPRQTFDQMF-UHFFFAOYSA-N
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)
Names and Synonyms
- 1-(Phenylmethyl)-2,4-Imidazolidinedione Synonym
- 2,4-Imidazolidinedione, 1-(phenylmethyl)- Synonym
- Hydantoin, 1-benzyl- Synonym
- 1-(Phenylmethyl)-2,4-imidazolidinedione Synonym
- 1-Benzylhydantoin Synonym
- 1-Benzylimidazolidine-2,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.20 g/mol | CAS Common Chemistry |
| 190.20200000000003 g/mol | RDKit | |
| 190.202 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 |
| 52.67 Ų | chempirical lib | |
| LogP | 1.5787 | RDKit |
| Molar Refractivity | 52.31180000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 190.07422756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 190.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10N2O2.
