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Molecule
4′-Methyl[2,2′-Bipyridine]-4-Carboxaldehyde
CAS: 104704-09-8 · C12H10N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104704-09-8
- Molecular Formula
- C12H10N2O
- Molecular Mass
- 198.22 g/mol
Identifiers
CAS Registry Number
104704-09-8
SMILES
Cc1ccnc(-c2cc(C=O)ccn2)c1
InChI Key
SMPJZGCAUYUJJE-UHFFFAOYSA-N
InChI
InChI=1S/C12H10N2O/c1-9-2-4-13-11(6-9)12-7-10(8-15)3-5-14-12/h2-8H,1H3
Names and Synonyms
- 4′-Methyl[2,2′-Bipyridine]-4-Carboxaldehyde Systematic Name
- [2,2′-Bipyridine]-4-carboxaldehyde, 4′-methyl- Synonym
- 4′-Methyl[2,2′-bipyridine]-4-carboxaldehyde Synonym
- 4-Methyl-2,2′-bipyridine-4′-carbaldehyde Synonym
- 4-Methyl-2,2′-bipyridine-4′-carboxaldehyde Synonym
- 4-Formyl-4′-methyl-2,2′-bipyridine Synonym
- 4-Carboxaldehyde-4′-methyl-2,2′-bipyridine Synonym
- 4′-Formyl-4-methyl-2,2′-bipyridyl Synonym
- 4-(4′-Methyl-2,2′-bipyridyl)carboxaldehyde Synonym
- 4′-Methyl-2,2′-bipyridyl-4-carboxaldehyde Synonym
- 4′-Dimethyl-2,2′-bipyridine-4-carboxaldehyde Synonym
- 4′-Methyl-2,2′-bipyridine-4-carbaldehyde Synonym
- 4′-Methyl-2,2′-bipyridine-4-carboxaldehyde Synonym
- 4-Carbaldehyde-4,-methyl-2,2′-bipyridyl Synonym
- 4-Methyl-4-carbonyl-2,2-bipyridine Synonym
- 2-(4-Methylpyridin-2-yl)pyridine-4-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.22 g/mol | CAS Common Chemistry |
| 198.22500000000002 g/mol | RDKit | |
| 198.225 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=CN=C(C1)C=2N=CC=C(C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H10N2O/c1-9-2-4-13-11(6-9)12-7-10(8-15)3-5-14-12/h2-8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SMPJZGCAUYUJJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-131 °C | CAS Common Chemistry |
| Name | 4′-Methyl[2,2′-bipyridine]-4-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 42.85 Ų | RDKit |
| 41.79 Ų | chempirical lib | |
| LogP | 2.26452 | RDKit |
| 2.2645 | RDKit | |
| Molar Refractivity | 57.59250000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 198.07931294 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 = 198.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10N2O.
