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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 Mass:
145.16 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
Key Properties
Boiling Point
155-160 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
201-202.5 °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 | 145.16 g/mol | CAS Common Chemistry |
| 145.16099999999997 g/mol | RDKit | |
| 145.052763844 g/mol | RDKit | |
| Boiling Point | 155-160 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N1=CC=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=GIIWGCBLYNDKBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 201-202.5 °C | CAS Common Chemistry |
| Name | Quinoline N-oxide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.939999999999998 Ų | RDKit |
| LogP | 1.4732 | RDKit |
| Molar Refractivity | 42.908000000000015 | RDKit |
