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1,2-Dihydro-6-Hydroxy-4-Methyl-1-[3-(1-Methylethoxy)Propyl]-2-Oxo-3-Pyridinecarbonitrile
CAS: 68612-94-2 | C13H18N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68612-94-2
Molecular Formula:
C13H18N2O3
Molecular Mass:
250.30 g/mol
Names and Synonyms:
1,2-Dihydro-6-Hydroxy-4-Methyl-1-[3-(1-Methylethoxy)Propyl]-2-Oxo-3-Pyridinecarbonitrile
3-Pyridinecarbonitrile, 1,2-dihydro-6-hydroxy-4-methyl-1-[3-(1-methylethoxy)propyl]-2-oxo-
1,2-Dihydro-6-hydroxy-4-methyl-1-[3-(1-methylethoxy)propyl]-2-oxo-3-pyridinecarbonitrile
3-Cyano-6-hydroxy-N-(3-isopropoxypropyl)-4-methylpyridone
6-Hydroxy-1-(3-isopropoxypropyl)-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
Identifiers:
SMILES:
Cc1cc(O)n(CCCOC(C)C)c(=O)c1C#N
InChI:
InChI=1S/C13H18N2O3/c1-9(2)18-6-4-5-15-12(16)7-10(3)11(8-14)13(15)17/h7,9,16H,4-6H2,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 | 250.30 g/mol | CAS Common Chemistry |
| 250.298 g/mol | RDKit | |
| 250.131742436 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C(=O)N(C(O)=CC1C)CCCOC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H18N2O3/c1-9(2)18-6-4-5-15-12(16)7-10(3)11(8-14)13(15)17/h7,9,16H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VSQJORHLXHADFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2-Dihydro-6-hydroxy-4-methyl-1-[3-(1-methylethoxy)propyl]-2-oxo-3-pyridinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.25 Ų | RDKit |
| LogP | 1.5491 | RDKit |
| Molar Refractivity | 67.52380000000004 | RDKit |
