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Molecule
Carbetamide
CAS: 16118-49-3 · C12H16N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16118-49-3
- Molecular Formula
- C12H16N2O3
- Molecular Mass
- 236.27 g/mol
Identifiers
CAS Registry Number
16118-49-3
SMILES
CCN=C(O)[C@@H](C)OC(O)=Nc1ccccc1
InChI Key
AMRQXHFXNZFDCH-SECBINFHSA-N
InChI
InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m1/s1
Names and Synonyms
- Carbetamide Synonym
- Propanamide, N-ethyl-2-[[(phenylamino)carbonyl]oxy]-, (2R)- Synonym
- Lactamide, N-ethyl-, carbanilate (ester), D- Synonym
- Propanamide, N-ethyl-2-[[(phenylamino)carbonyl]oxy]-, (R)- Synonym
- (2R)-N-Ethyl-2-[[(phenylamino)carbonyl]oxy]propanamide Synonym
- Carbetamide Synonym
- RP 11561 Synonym
- 11561RP Synonym
- Carbethamide Synonym
- Carbetamex Synonym
- Legurame PM Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.27 g/mol | CAS Common Chemistry |
| 236.27100000000002 g/mol | RDKit | |
| 236.271 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C(=O)NCC)C)NC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AMRQXHFXNZFDCH-SECBINFHSA-N | CAS Common Chemistry |
| Melting Point | 119 °C | CAS Common Chemistry |
| Name | Carbetamide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.41000000000001 Ų | RDKit |
| 74.41 Ų | RDKit | |
| LogP | 2.613600000000001 | RDKit |
| 2.6136 | RDKit | |
| Molar Refractivity | 67.31760000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 236.116092372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 236.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16N2O3.
