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Molecule
6-Methyl-2-Pyridinecarbonitrile
CAS: 1620-75-3 · C7H6N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1620-75-3
- Molecular Formula
- C7H6N2
- Molecular Mass
- 118.14 g/mol
Identifiers
CAS Registry Number
1620-75-3
SMILES
Cc1cccc(C#N)n1
InChI Key
CMADFEQMYFNYCF-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2/c1-6-3-2-4-7(5-8)9-6/h2-4H,1H3
Names and Synonyms
- 6-Methyl-2-Pyridinecarbonitrile Synonym
- NSC 26022 Synonym
- 2-Pyridinecarbonitrile, 6-methyl- Synonym
- Picolinonitrile, 6-methyl- Synonym
- 6-Methyl-2-pyridinecarbonitrile Synonym
- 2-Cyano-6-methylpyridine Synonym
- 6-Methyl-2-cyanopyridine Synonym
- 2-Methyl-6-cyanopyridine Synonym
- 6-Methylpicolinonitrile Synonym
- 6-Cyano-2-methylpyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.14 g/mol | CAS Common Chemistry |
| 118.13900000000001 g/mol | RDKit | |
| 118.139 g/mol | RDKit | |
| Canonical SMILES | N#CC=1N=C(C=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2/c1-6-3-2-4-7(5-8)9-6/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CMADFEQMYFNYCF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72-74 °C | CAS Common Chemistry |
| Name | 6-Methyl-2-pyridinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.68 Ų | RDKit |
| LogP | 1.2617 | RDKit |
| Molar Refractivity | 33.689 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 118.053098192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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 = 118.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6N2.
