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3-Methylpyridine N-Oxide
CAS: 1003-73-2 | C6H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1003-73-2
Molecular Formula:
C6H7NO
Molecular Weight:
109.128 g/mol
Names and Synonyms:
3-Methylpyridine N-Oxide
NSC 18254
3-Methylpyridine N-oxide
3-Picoline, 1-oxide
3-Methylpyridin-1-ium-1-olate
3-Methylpyridine 1-oxide
Pyridine, 3-methyl-, 1-oxide
β-Picoline 1-oxide
β-Picoline N-oxide
β-Picoline oxide
3-Picoline N-oxide
Identifiers:
SMILES:
Cc1ccc[n+]([O-])c1
InChI:
InChI=1S/C6H7NO/c1-6-3-2-4-7(8)5-6/h2-5H,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 |
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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 | 109.13 g/mol | Legacy Database |
cas-boiling-point | 148 °C None | Legacy Database |
cas-canonical-smile | O=N=1C=CC=C(C1)C None | Legacy Database |
cas-inchi | InChI=1S/C6H7NO/c1-6-3-2-4-7(8)5-6/h2-5H,1H3 None | Legacy Database |
cas-inchi-key | InChIKey=DMGGLIWGZFZLIY-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 39 °C None | Legacy Database |
cas-name | 3-Methylpyridine N-oxide None | Legacy Database |
LogP | 0.62842 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 109.128 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 109.052763844 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 8 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 1 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 26.939999999999998 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 30.138999999999992 | RDKit |