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Molecule
Isoquinoline N-Oxide
CAS: 1532-72-5 · C9H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1532-72-5
- Molecular Formula
- C9H7NO
- Molecular Mass
- 145.16 g/mol
Identifiers
CAS Registry Number
1532-72-5
SMILES
[O-][n+]1ccc2ccccc2c1
InChI Key
RZIAABRFQASVSW-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
Names and Synonyms
- Isoquinoline N-Oxide Synonym
- Isoquinoline, 2-oxide Synonym
- Isoquinoline N-oxide Synonym
- Isoquinoline oxide Synonym
- NSC 153684 Synonym
- 2-Oxidoisoquinolin-2-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=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 |
| 26.94 Ų | RDKit | |
| LogP | 1.4732 | RDKit |
| Molar Refractivity | 42.90800000000002 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 | 179 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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.
