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5-Ethoxy-1-(Phenylmethyl)-2,4-Imidazolidinedione
CAS: 65855-02-9 | C12H14N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
65855-02-9
Molecular Formula:
C12H14N2O3
Molecular Mass:
234.26 g/mol
Names and Synonyms:
5-Ethoxy-1-(Phenylmethyl)-2,4-Imidazolidinedione
2,4-Imidazolidinedione, 5-ethoxy-1-(phenylmethyl)-
5-Ethoxy-1-(phenylmethyl)-2,4-imidazolidinedione
1-Benzyl-5-ethoxyhydantoin
1-Benzyl-5-ethoxyimidazolidine-2,4-dione
Identifiers:
SMILES:
CCOC1C(O)=NC(=O)N1Cc1ccccc1
InChI:
InChI=1S/C12H14N2O3/c1-2-17-11-10(15)13-12(16)14(11)8-9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3,(H,13,15,16)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 234.26 g/mol | CAS Common Chemistry |
| 234.25500000000002 g/mol | RDKit | |
| 234.100442308 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C(OCC)N1CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N2O3/c1-2-17-11-10(15)13-12(16)14(11)8-9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3,(H,13,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=FUQZCDCFSMSNBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Ethoxy-1-(phenylmethyl)-2,4-imidazolidinedione | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.13 Ų | RDKit |
| LogP | 1.9413 | RDKit |
| Molar Refractivity | 62.85880000000003 | RDKit |
