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Molecule
3-Carbamoyl-1-Ethyl-6-Hydroxy-4-Methyl-2-Pyridone
CAS: 29097-12-9 · C9H12N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29097-12-9
- Molecular Formula
- C9H12N2O3
- Molecular Mass
- 196.21 g/mol
Identifiers
CAS Registry Number
29097-12-9
SMILES
CCn1c(O)cc(C)c(C(N)=O)c1=O
InChI Key
IVEOCYLKEXGIPE-UHFFFAOYSA-N
InChI
InChI=1S/C9H12N2O3/c1-3-11-6(12)4-5(2)7(8(10)13)9(11)14/h4,12H,3H2,1-2H3,(H2,10,13)
Names and Synonyms
- 3-Carbamoyl-1-Ethyl-6-Hydroxy-4-Methyl-2-Pyridone Systematic Name
- 3-Pyridinecarboxamide, 1-ethyl-1,2-dihydro-6-hydroxy-4-methyl-2-oxo- Synonym
- Nicotinamide, 1-ethyl-1,2-dihydro-6-hydroxy-4-methyl-2-oxo- Synonym
- 1-Ethyl-1,2-dihydro-6-hydroxy-4-methyl-2-oxo-3-pyridinecarboxamide Synonym
- 3-(Aminocarbonyl)-1-ethyl-6-hydroxy-4-methyl-2(1H)-pyridone Synonym
- 1-Ethyl-3-(aminocarbonyl)-4-methyl-6-hydroxy-2-pyridone Synonym
- 3-Carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-pyridone Synonym
- 1-Ethyl-2-hydroxy-4-methyl-5-carbamoyl-6-pyridinone Synonym
- 1-Ethyl-6-hydroxy-4-methyl-2-pyridone-3-carboxamide Synonym
- 5-Carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-pyridone Synonym
- 1-Ethyl-1,2-dihydro-6-hydroxy-4-methyl-2-oxo-3-pyridinecarbamide Synonym
- 1-Ethyl-6-hydroxy-4-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.21 g/mol | CAS Common Chemistry |
| 196.20599999999996 g/mol | RDKit | |
| 196.206 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C=1C(=O)N(C(O)=CC1C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N2O3/c1-3-11-6(12)4-5(2)7(8(10)13)9(11)14/h4,12H,3H2,1-2H3,(H2,10,13) | CAS Common Chemistry |
| InChI Key | InChIKey=IVEOCYLKEXGIPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-pyridone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 85.32 Ų | RDKit |
| 92.39 Ų | chempirical lib | |
| LogP | -0.018879999999999897 | RDKit |
| -0.0189 | RDKit | |
| Molar Refractivity | 51.29570000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 196.084792244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 196.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12N2O3.
