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Molecule
[2,2′-Bipyridine]-5,5′-Dicarboxylic Acid
CAS: 1802-30-8 · C12H8N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1802-30-8
- Molecular Formula
- C12H8N2O4
- Molecular Mass
- 244.21 g/mol
Identifiers
CAS Registry Number
1802-30-8
SMILES
O=C(O)c1ccc(-c2ccc(C(=O)O)cn2)nc1
InChI Key
KVQMUHHSWICEIH-UHFFFAOYSA-N
InChI
InChI=1S/C12H8N2O4/c15-11(16)7-1-3-9(13-5-7)10-4-2-8(6-14-10)12(17)18/h1-6H,(H,15,16)(H,17,18)
Names and Synonyms
- [2,2′-Bipyridine]-5,5′-Dicarboxylic Acid Synonym
- [2,2′-Bipyridine]-5,5′-dicarboxylic acid Synonym
- 6,6′-Binicotinic acid Synonym
- 5,5′-Dicarboxy-2,2′-bipyridine Synonym
- 2,2′-Bipyridyl-5,5′-dicarboxylic acid Synonym
- 5,5′-Dicarboxy-2,2′-bipyridyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.21 g/mol | CAS Common Chemistry |
| 244.206 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN=C(C=C1)C=2N=CC(=CC2)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C12H8N2O4/c15-11(16)7-1-3-9(13-5-7)10-4-2-8(6-14-10)12(17)18/h1-6H,(H,15,16)(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=KVQMUHHSWICEIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >360 °C | CAS Common Chemistry |
| Name | [2,2′-Bipyridine]-5,5′-dicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 100.38 Ų | RDKit |
| 99.32 Ų | chempirical lib | |
| LogP | 1.54 | RDKit |
| Molar Refractivity | 61.38660000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 244.048406736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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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 = 244.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H8N2O4.
