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Molecule
3-Dimethylamino-1-(3-Pyridyl)-2-Propen-1-One
CAS: 55314-16-4 · C10H12N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55314-16-4
- Molecular Formula
- C10H12N2O
- Molecular Mass
- 176.22 g/mol
Identifiers
CAS Registry Number
55314-16-4
SMILES
CN(C)C=CC(=O)c1cccnc1
InChI Key
MZLRFUCMBQWLNV-UHFFFAOYSA-N
InChI
InChI=1S/C10H12N2O/c1-12(2)7-5-10(13)9-4-3-6-11-8-9/h3-8H,1-2H3
Names and Synonyms
- 3-Dimethylamino-1-(3-Pyridyl)-2-Propen-1-One Systematic Name
- 2-Propen-1-one, 3-(dimethylamino)-1-(3-pyridinyl)- Synonym
- 3-(Dimethylamino)-1-(3-pyridinyl)-2-propen-1-one Synonym
- 1-(3-Pyridyl)-3-(dimethylamino)-2-propen-1-one Synonym
- 3-Dimethylamino-1-(3-pyridyl)-2-propen-1-one Synonym
- 3-Dimethylamino-1-(pyridin-3-yl)propenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.22 g/mol | CAS Common Chemistry |
| 176.219 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CN(C)C)C=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2O/c1-12(2)7-5-10(13)9-4-3-6-11-8-9/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MZLRFUCMBQWLNV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C @ Solvent: Cyclohexane | CAS Common Chemistry |
| Name | 3-Dimethylamino-1-(3-pyridyl)-2-propen-1-one | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.2 Ų | RDKit |
| 32.44 Ų | chempirical lib | |
| LogP | 1.3396 | RDKit |
| 1.22 | chempirical lib | |
| Molar Refractivity | 51.39450000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 176.094963004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 176.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12N2O.
