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3-Dimethylamino-1-(3-Pyridyl)-2-Propen-1-One
CAS: 55314-16-4 | C10H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55314-16-4
Molecular Formula:
C10H12N2O
Molecular Mass:
176.22 g/mol
Names and Synonyms:
3-Dimethylamino-1-(3-Pyridyl)-2-Propen-1-One
2-Propen-1-one, 3-(dimethylamino)-1-(3-pyridinyl)-
3-(Dimethylamino)-1-(3-pyridinyl)-2-propen-1-one
1-(3-Pyridyl)-3-(dimethylamino)-2-propen-1-one
3-Dimethylamino-1-(3-pyridyl)-2-propen-1-one
3-Dimethylamino-1-(pyridin-3-yl)propenone
Identifiers:
SMILES:
CN(C)C=CC(=O)c1cccnc1
InChI:
InChI=1S/C10H12N2O/c1-12(2)7-5-10(13)9-4-3-6-11-8-9/h3-8H,1-2H3
Key Properties
Melting Point
>300 °C @ Solvent: Cyclohexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.22 g/mol | CAS Common Chemistry |
| 176.219 g/mol | RDKit | |
| 176.094963004 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 |
| LogP | 1.3396 | RDKit |
| Molar Refractivity | 51.39450000000003 | RDKit |
