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Molecule
5,5′-Diethyl [2,2′-Bipyridine]-5,5′-Dicarboxylate
CAS: 1762-46-5 · C16H16N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1762-46-5
- Molecular Formula
- C16H16N2O4
- Molecular Mass
- 300.31 g/mol
Identifiers
CAS Registry Number
1762-46-5
SMILES
CCOC(=O)c1ccc(-c2ccc(C(=O)OCC)cn2)nc1
InChI Key
IUNBUYCOAQHBMC-UHFFFAOYSA-N
InChI
InChI=1S/C16H16N2O4/c1-3-21-15(19)11-5-7-13(17-9-11)14-8-6-12(10-18-14)16(20)22-4-2/h5-10H,3-4H2,1-2H3
Names and Synonyms
- 5,5′-Diethyl [2,2′-Bipyridine]-5,5′-Dicarboxylate Synonym
- [2,2′-Bipyridine]-5,5′-dicarboxylic acid, 5,5′-diethyl ester Synonym
- 6,6′-Binicotinic acid, diethyl ester Synonym
- [2,2′-Bipyridine]-5,5′-dicarboxylic acid, diethyl ester Synonym
- 5,5′-Diethyl [2,2′-bipyridine]-5,5′-dicarboxylate Synonym
- 5,5′-Diethoxycarbonyl-2,2′-bipyridine Synonym
- 5,5′-Dicarbethoxy-2,2′-bipyridine Synonym
- Diethyl 2,2′-bipyridyl-5,5′-dicarboxylate Synonym
- Diethyl 2,2′-bipyridine-5,5′-dicarboxylate Synonym
- 5,5′-Bis(ethoxycarbonyl)-2,2′-bipyridine Synonym
- 5,5-Bis(carboxyethyl)-2,2′-bipyridine Synonym
- [2,2′]-Bipyridinyl-5,5′-dicarboxylic acid diethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.31 g/mol | CAS Common Chemistry |
| 300.31399999999996 g/mol | RDKit | |
| 300.314 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CN=C(C=C1)C=2N=CC(=CC2)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H16N2O4/c1-3-21-15(19)11-5-7-13(17-9-11)14-8-6-12(10-18-14)16(20)22-4-2/h5-10H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IUNBUYCOAQHBMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-147 °C | CAS Common Chemistry |
| Name | 5,5′-Diethyl [2,2′-bipyridine]-5,5′-dicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 78.38000000000001 Ų | RDKit |
| 78.38 Ų | RDKit | |
| 77.32 Ų | chempirical lib | |
| LogP | 2.4970000000000008 | RDKit |
| 2.497 | RDKit | |
| Molar Refractivity | 79.38100000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 300.11100699200006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 300.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H16N2O4.
