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Molecule
[2,2′-Bipyridine]-4-Carboxylic Acid
CAS: 1748-89-6 · C11H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1748-89-6
- Molecular Formula
- C11H8N2O2
- Molecular Mass
- 200.20 g/mol
Identifiers
CAS Registry Number
1748-89-6
SMILES
O=C(O)c1ccnc(-c2ccccn2)c1
InChI Key
FRYSEKUUHUUJPX-UHFFFAOYSA-N
InChI
InChI=1S/C11H8N2O2/c14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9/h1-7H,(H,14,15)
Names and Synonyms
- [2,2′-Bipyridine]-4-Carboxylic Acid Synonym
- [2,2′-Bipyridine]-4-carboxylic acid Synonym
- 2-(2-Pyridyl)isonicotinic acid Synonym
- 4-Pyridinecarboxylic acid, 2-(2-pyridinyl)- Synonym
- 4-Carboxy-2,2′-bipyridine Synonym
- 2-(Pyridin-2-yl)pyridine-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.20 g/mol | CAS Common Chemistry |
| 200.19700000000003 g/mol | RDKit | |
| 200.197 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=NC(=C1)C2=NC=CC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H8N2O2/c14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9/h1-7H,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=FRYSEKUUHUUJPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [2,2′-Bipyridine]-4-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.08 Ų | RDKit |
| 62.02 Ų | chempirical lib | |
| LogP | 1.8417999999999999 | RDKit |
| 1.8418 | RDKit | |
| Molar Refractivity | 54.42730000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 200.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 200.20 g/mol. Edit any field — others recompute live.
