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Molecule
Methyl Β-Oxo-3-Pyridinepropanoate
CAS: 54950-20-8 · C9H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54950-20-8
- Molecular Formula
- C9H9NO3
- Molecular Mass
- 179.17 g/mol
Identifiers
CAS Registry Number
54950-20-8
SMILES
COC(=O)CC(=O)c1cccnc1
InChI Key
JUQKVXRLRKKRPL-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO3/c1-13-9(12)5-8(11)7-3-2-4-10-6-7/h2-4,6H,5H2,1H3
Names and Synonyms
- Methyl Β-Oxo-3-Pyridinepropanoate Common Name
- 3-Pyridinepropanoic acid, β-oxo-, methyl ester Synonym
- 3-Pyridinepropionic acid, β-oxo-, methyl ester Synonym
- Methyl β-oxo-3-pyridinepropanoate Synonym
- Methyl nicotinoylacetate Synonym
- 3-Oxo-3-pyridin-3-ylpropionic acid methyl ester Synonym
- Methyl 3-oxo-3-(3-pyridinyl)propanoate Synonym
- 3-Oxo-3-(pyridin-3-yl)propanoic acid methyl ester Synonym
- Methyl 3-oxo-3-(3-pyridyl)propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.17 g/mol | CAS Common Chemistry |
| 179.175 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CC(=O)C=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO3/c1-13-9(12)5-8(11)7-3-2-4-10-6-7/h2-4,6H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JUQKVXRLRKKRPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42 °C | CAS Common Chemistry |
| Name | Methyl β-oxo-3-pyridinepropanoate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.260000000000005 Ų | RDKit |
| 56.26 Ų | RDKit | |
| 55.73 Ų | chempirical lib | |
| LogP | 0.8273999999999999 | RDKit |
| 0.8274 | RDKit | |
| Molar Refractivity | 45.20050000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 179.058243148 g/mol | RDKit |
| Boiling Point | 128-129 °C @ 1 Torr | CAS Common Chemistry |
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
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MW = 179.17 g/mol. Edit any field — others recompute live.
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