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Isoquinoline N-Oxide
CAS: 1532-72-5 | C9H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1532-72-5
Molecular Formula:
C9H7NO
Molecular Mass:
145.16 g/mol
Names and Synonyms:
Isoquinoline N-Oxide
Isoquinoline, 2-oxide
Isoquinoline N-oxide
Isoquinoline oxide
NSC 153684
2-Oxidoisoquinolin-2-ium
Identifiers:
SMILES:
[O-][n+]1ccc2ccccc2c1
InChI:
InChI=1S/C9H7NO/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
Key Properties
Boiling Point
179 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
103-105 °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 | 179 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N=1C=CC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=RZIAABRFQASVSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103-105 °C | CAS Common Chemistry |
| Name | Isoquinoline 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 | 42.90800000000002 | RDKit |
