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Quinoline N-Oxide
CAS: 1613-37-2 | C9H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1613-37-2
Molecular Formula:
C9H7NO
Molecular Weight:
145.16099999999997 g/mol
Names and Synonyms:
Quinoline N-Oxide
Quinoline, 1-oxide
Quinoline N-oxide
Quinoline oxide
1-Oxidoquinolin-1-ium
Identifiers:
SMILES:
[O-][n+]1cccc2ccccc21
InChI:
InChI=1S/C9H7NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 145.16 g/mol | Legacy Database |
| cas-boiling-point | 155-160 °C @ Press: 3 Torr None | Legacy Database |
| cas-canonical-smile | O=N1=CC=CC=2C=CC=CC21 None | Legacy Database |
| cas-inchi | InChI=1S/C9H7NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H None | Legacy Database |
| cas-inchi-key | InChIKey=GIIWGCBLYNDKBO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 201-202.5 °C None | Legacy Database |
| cas-name | Quinoline N-oxide None | Legacy Database |
| LogP | 1.4732 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 145.16099999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.052763844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 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 | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.939999999999998 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.908000000000015 | RDKit |
