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5-Methyl-3-Pyridinecarbonitrile
CAS: 42885-14-3 | C7H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42885-14-3
Molecular Formula:
C7H6N2
Molecular Mass:
118.14 g/mol
Names and Synonyms:
5-Methyl-3-Pyridinecarbonitrile
3-Pyridinecarbonitrile, 5-methyl-
Nicotinonitrile, 5-methyl-
5-Methyl-3-pyridinecarbonitrile
3-Cyano-5-methylpyridine
3-Methyl-5-cyanopyridine
5-Methylnicotinonitrile
5-Cyano-3-methylpyridine
Identifiers:
SMILES:
Cc1cncc(C#N)c1
InChI:
InChI=1S/C7H6N2/c1-6-2-7(3-8)5-9-4-6/h2,4-5H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.14 g/mol | CAS Common Chemistry |
| 118.13899999999998 g/mol | RDKit | |
| 118.053098192 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CN=CC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2/c1-6-2-7(3-8)5-9-4-6/h2,4-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VDWQWOXVBXURMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Methyl-3-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 | 1.2616999999999998 | RDKit |
| Molar Refractivity | 33.689 | RDKit |
