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Molecule
Quinoline N-Oxide
CAS: 1613-37-2 · C9H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1613-37-2
- Molecular Formula
- C9H7NO
- Molecular Mass
- 145.16 g/mol
Identifiers
CAS Registry Number
1613-37-2
SMILES
[O-][n+]1cccc2ccccc21
InChI Key
GIIWGCBLYNDKBO-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
Names and Synonyms
- Quinoline N-Oxide Synonym
- Quinoline, 1-oxide Synonym
- Quinoline N-oxide Synonym
- Quinoline oxide Synonym
- 1-Oxidoquinolin-1-ium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.16 g/mol | CAS Common Chemistry |
| 145.16099999999997 g/mol | RDKit | |
| 145.161 g/mol | RDKit | |
| 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 |
| 26.94 Ų | RDKit | |
| LogP | 1.4732 | RDKit |
| Molar Refractivity | 42.908000000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 145.052763844 g/mol | RDKit |
| Boiling Point | 155-160 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 145.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO.
