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2-Methoxy-3-Pyridinecarbonitrile
CAS: 7254-34-4 | C7H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7254-34-4
Molecular Formula:
C7H6N2O
Molecular Mass:
134.14 g/mol
Names and Synonyms:
2-Methoxy-3-Pyridinecarbonitrile
3-Pyridinecarbonitrile, 2-methoxy-
Nicotinonitrile, 2-methoxy-
2-Methoxy-3-pyridinecarbonitrile
3-Cyano-2-methoxypyridine
NSC 73298
2-Methoxynicotinonitrile
2-Methoxypyridine-3-carbonitrile
2-Methoxy-3-cyanopyridine
Identifiers:
SMILES:
COc1ncccc1C#N
InChI:
InChI=1S/C7H6N2O/c1-10-7-6(5-8)3-2-4-9-7/h2-4H,1H3
Key Properties
Melting Point
78 °C
CAS Common Chemistry
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 | 134.14 g/mol | CAS Common Chemistry |
| 134.13799999999998 g/mol | RDKit | |
| 134.048012812 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=CN=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2O/c1-10-7-6(5-8)3-2-4-9-7/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IHWZCGMZILLKFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78 °C | CAS Common Chemistry |
| Name | 2-Methoxy-3-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 | 45.91 Ų | RDKit |
| LogP | 0.96188 | RDKit |
| Molar Refractivity | 35.50400000000001 | RDKit |
