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Molecule
2-Methoxy-3-Pyridinecarbonitrile
CAS: 7254-34-4 · C7H6N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7254-34-4
- Molecular Formula
- C7H6N2O
- Molecular Mass
- 134.14 g/mol
Identifiers
CAS Registry Number
7254-34-4
SMILES
COc1ncccc1C#N
InChI Key
IHWZCGMZILLKFD-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2O/c1-10-7-6(5-8)3-2-4-9-7/h2-4H,1H3
Names and Synonyms
- 2-Methoxy-3-Pyridinecarbonitrile Synonym
- 3-Pyridinecarbonitrile, 2-methoxy- Synonym
- Nicotinonitrile, 2-methoxy- Synonym
- 2-Methoxy-3-pyridinecarbonitrile Synonym
- 3-Cyano-2-methoxypyridine Synonym
- NSC 73298 Synonym
- 2-Methoxynicotinonitrile Synonym
- 2-Methoxypyridine-3-carbonitrile Synonym
- 2-Methoxy-3-cyanopyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.14 g/mol | CAS Common Chemistry |
| 134.13799999999998 g/mol | RDKit | |
| 134.138 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 |
| 0.9619 | RDKit | |
| Molar Refractivity | 35.50400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 134.048012812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 134.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6N2O.
