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Molecule
4-Formyl-2-Pyridinecarbonitrile
CAS: 131747-70-1 · C7H4N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 131747-70-1
- Molecular Formula
- C7H4N2O
- Molecular Mass
- 132.12 g/mol
Identifiers
CAS Registry Number
131747-70-1
SMILES
N#Cc1cc(C=O)ccn1
InChI Key
JAJMFFPLHLWYJQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H4N2O/c8-4-7-3-6(5-10)1-2-9-7/h1-3,5H
Names and Synonyms
- 4-Formyl-2-Pyridinecarbonitrile Systematic Name
- 2-Pyridinecarbonitrile, 4-formyl- Synonym
- 4-Formyl-2-pyridinecarbonitrile Synonym
- 2-Cyanopyridine-4-carboxaldehyde Synonym
- 4-Formylpyridine-2-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.12 g/mol | CAS Common Chemistry |
| 132.12199999999996 g/mol | RDKit | |
| 132.122 g/mol | RDKit | |
| Canonical SMILES | N#CC1=NC=CC(C=O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4N2O/c8-4-7-3-6(5-10)1-2-9-7/h1-3,5H | CAS Common Chemistry |
| InChI Key | InChIKey=JAJMFFPLHLWYJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Formyl-2-pyridinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.75 Ų | RDKit |
| LogP | 0.7657799999999999 | RDKit |
| 0.7658 | RDKit | |
| Molar Refractivity | 34.3395 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 132.032362748 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 |
|---|
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 = 132.12 g/mol. Edit any field — others recompute live.
