Back to Search
Molecule
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
Identifiers
CAS Registry Number
68612-94-2
SMILES
Cc1cc(O)n(CCCOC(C)C)c(=O)c1C#N
InChI Key
VSQJORHLXHADFP-UHFFFAOYSA-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
Names and Synonyms
- 1,2-Dihydro-6-Hydroxy-4-Methyl-1-[3-(1-Methylethoxy)Propyl]-2-Oxo-3-Pyridinecarbonitrile Systematic Name
- 3-Pyridinecarbonitrile, 1,2-dihydro-6-hydroxy-4-methyl-1-[3-(1-methylethoxy)propyl]-2-oxo- Synonym
- 1,2-Dihydro-6-hydroxy-4-methyl-1-[3-(1-methylethoxy)propyl]-2-oxo-3-pyridinecarbonitrile Synonym
- 3-Cyano-6-hydroxy-N-(3-isopropoxypropyl)-4-methylpyridone Synonym
- 6-Hydroxy-1-(3-isopropoxypropyl)-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.30 g/mol | CAS Common Chemistry |
| 250.298 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 |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.25 Ų | RDKit |
| 70.53 Ų | chempirical lib | |
| LogP | 1.5491 | RDKit |
| Molar Refractivity | 67.52380000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 250.131742436 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
Convert
Quick conversion
MW = 250.30 g/mol. Edit any field — others recompute live.
