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Molecule
Phenylethylmalonamide
CAS: 7206-76-0 · C11H14N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7206-76-0
- Molecular Formula
- C11H14N2O2
- Molecular Mass
- 206.25 g/mol
Identifiers
CAS Registry Number
7206-76-0
SMILES
CCC(C(=N)O)(C(=N)O)c1ccccc1
InChI Key
JFZHPFOXAAIUMB-UHFFFAOYSA-N
InChI
InChI=1S/C11H14N2O2/c1-2-11(9(12)14,10(13)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,14)(H2,13,15)
Names and Synonyms
- Phenylethylmalonamide Synonym
- Propanediamide, 2-ethyl-2-phenyl- Synonym
- Malonamide, 2-ethyl-2-phenyl- Synonym
- 2-Ethyl-2-phenylpropanediamide Synonym
- Ethylphenylmalondiamide Synonym
- Phenylethylmalonamide Synonym
- 2-Ethyl-2-phenylmalondiamide Synonym
- Phenylethylmalondiamide Synonym
- 2-Ethyl-2-phenylmalonamide Synonym
- PEMA Synonym
- PEMA (amide) Synonym
- 2-Phenyl-2-ethylmalondiamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.25 g/mol | CAS Common Chemistry |
| 206.245 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenylethylmalonamide | CAS Common Chemistry |
| Canonical SMILES | O=C(N)C(C(=O)N)(C=1C=CC=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2O2/c1-2-11(9(12)14,10(13)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,14)(H2,13,15) | CAS Common Chemistry |
| InChI Key | InChIKey=JFZHPFOXAAIUMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121 °C | CAS Common Chemistry |
| Name | Phenylethylmalonamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 88.16000000000001 Ų | RDKit |
| 88.16 Ų | RDKit | |
| LogP | 2.4049400000000007 | RDKit |
| 2.4049 | RDKit | |
| Molar Refractivity | 59.12200000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 206.105527688 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 = 206.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14N2O2.
