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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 Weight:
134.13799999999998 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
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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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
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 134.14 g/mol | Legacy Database |
cas-canonical-smile | N#CC1=CC=CN=C1OC None | Legacy Database |
cas-inchi | InChI=1S/C7H6N2O/c1-10-7-6(5-8)3-2-4-9-7/h2-4H,1H3 None | Legacy Database |
cas-inchi-key | InChIKey=IHWZCGMZILLKFD-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 78 °C None | Legacy Database |
cas-name | 2-Methoxy-3-pyridinecarbonitrile None | Legacy Database |
LogP | 0.96188 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 134.13799999999998 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 134.048012812 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 3 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 45.91 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 35.50400000000001 | RDKit |