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Molecule
2,5-Dimethyl-Β-Oxo-3-Furanpropanenitrile
CAS: 175276-62-7 · C9H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175276-62-7
- Molecular Formula
- C9H9NO2
- Molecular Mass
- 163.18 g/mol
Identifiers
CAS Registry Number
175276-62-7
SMILES
Cc1cc(C(=O)CC#N)c(C)o1
InChI Key
BTGHXCBKXUBEIA-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO2/c1-6-5-8(7(2)12-6)9(11)3-4-10/h5H,3H2,1-2H3
Names and Synonyms
- 2,5-Dimethyl-Β-Oxo-3-Furanpropanenitrile Synonym
- 3-Furanpropanenitrile, 2,5-dimethyl-β-oxo- Synonym
- 2,5-Dimethyl-β-oxo-3-furanpropanenitrile Synonym
- 3-(2,5-Dimethylfuran-3-yl)-3-oxopropionitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.18 g/mol | CAS Common Chemistry |
| 163.176 g/mol | RDKit | |
| Canonical SMILES | N#CCC(=O)C=1C=C(OC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO2/c1-6-5-8(7(2)12-6)9(11)3-4-10/h5H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BTGHXCBKXUBEIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Dimethyl-β-oxo-3-furanpropanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.0 Ų | RDKit |
| LogP | 1.99282 | RDKit |
| 1.9928 | RDKit | |
| Molar Refractivity | 42.742500000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 163.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 163.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO2.
