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Molecule
3-(4-Pyridinyl)-2-Propenoic Acid
CAS: 5337-79-1 · C8H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5337-79-1
- Molecular Formula
- C8H7NO2
- Molecular Mass
- 149.15 g/mol
Identifiers
CAS Registry Number
5337-79-1
SMILES
O=C(O)C=Cc1ccncc1
InChI Key
SSAYTINUCCRGDR-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO2/c10-8(11)2-1-7-3-5-9-6-4-7/h1-6H,(H,10,11)
Names and Synonyms
- 3-(4-Pyridinyl)-2-Propenoic Acid Synonym
- 2-Propenoic acid, 3-(4-pyridinyl)- Synonym
- 4-Pyridineacrylic acid Synonym
- 3-(4-Pyridinyl)-2-propenoic acid Synonym
- 3-(4-Pyridyl)acrylic acid Synonym
- 4-Pyridylacrylic acid Synonym
- 3-(4-Pyridyl)-2-propenoic acid Synonym
- 3-(Pyridin-4-yl)-2-propenoic acid Synonym
- 3-(4-Pyridinyl)acrylic acid Synonym
- NSC 830 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.15 g/mol | CAS Common Chemistry |
| 149.149 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC=1C=CN=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO2/c10-8(11)2-1-7-3-5-9-6-4-7/h1-6H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=SSAYTINUCCRGDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 293-295 °C | CAS Common Chemistry |
| Name | 3-(4-Pyridinyl)-2-propenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| 49.66 Ų | chempirical lib | |
| LogP | 1.1794 | RDKit |
| Molar Refractivity | 40.90680000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 149.047678464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
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.
External Resources
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MW = 149.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO2.
