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Molecule
1-Butyl-1,2-Dihydro-6-Hydroxy-4-Methyl-2-Oxo-3-Pyridinecarbonitrile
CAS: 39108-47-9 · C11H14N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39108-47-9
- Molecular Formula
- C11H14N2O2
- Molecular Mass
- 206.25 g/mol
Identifiers
CAS Registry Number
39108-47-9
SMILES
CCCCn1c(O)cc(C)c(C#N)c1=O
InChI Key
UGNXZCBVIDOPCO-UHFFFAOYSA-N
InChI
InChI=1S/C11H14N2O2/c1-3-4-5-13-10(14)6-8(2)9(7-12)11(13)15/h6,14H,3-5H2,1-2H3
Names and Synonyms
- 1-Butyl-1,2-Dihydro-6-Hydroxy-4-Methyl-2-Oxo-3-Pyridinecarbonitrile Synonym
- 3-Pyridinecarbonitrile, 1-butyl-1,2-dihydro-6-hydroxy-4-methyl-2-oxo- Synonym
- 1-Butyl-1,2-dihydro-6-hydroxy-4-methyl-2-oxo-3-pyridinecarbonitrile Synonym
- 1-Butyl-3-cyano-4-methyl-6-hydroxy-2-pyridone Synonym
- 1-Butyl-3-cyano-6-hydroxy-4-methyl-2-pyridone Synonym
- N-Butyl-3-cyano-6-hydroxy-4-methyl-2-pyridone Synonym
- 1-Butyl-2-hydroxy-4-methyl-5-cyano-6-pyridinone Synonym
- 1-Butyl-3-cyano-6-hydroxy-4-methyl-2(1H)-pyridinone Synonym
- N-Butyl-3-cyano-6-hydroxy-4-methylpyridone Synonym
- 1-Butyl-6-hydroxy-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.25 g/mol | CAS Common Chemistry |
| 206.24499999999995 g/mol | RDKit | |
| 206.245 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C(=O)N(C(O)=CC1C)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2O2/c1-3-4-5-13-10(14)6-8(2)9(7-12)11(13)15/h6,14H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UGNXZCBVIDOPCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Butyl-1,2-dihydro-6-hydroxy-4-methyl-2-oxo-3-pyridinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.02000000000001 Ų | RDKit |
| 66.02 Ų | RDKit | |
| 61.3 Ų | chempirical lib | |
| LogP | 1.5341 | RDKit |
| 1.43 | chempirical lib | |
| Molar Refractivity | 56.726800000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 206.105527688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 206.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14N2O2.
