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Molecule
3(2H)-Isoquinolinone
CAS: 7651-81-2 · C9H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7651-81-2
- Molecular Formula
- C9H7NO
- Molecular Mass
- 145.16 g/mol
Identifiers
CAS Registry Number
7651-81-2
SMILES
Oc1cc2ccccc2cn1
InChI Key
GYPOFOQUZZUVQL-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6H,(H,10,11)
Names and Synonyms
- 3(2H)-Isoquinolinone Synonym
- 3(2H)-Isoquinolinone Synonym
- 3-Isoquinolinol Synonym
- 3(2H)-Isoquinolone Synonym
- 3-Hydroxyisoquinoline Synonym
- 2,3-Dihydroisoquinolin-3-one 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=C1C=C2C=CC=CC2=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=GYPOFOQUZZUVQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195-196 °C | CAS Common Chemistry |
| Name | 3(2H)-Isoquinolinone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| 33.12 Ų | RDKit | |
| 32.59 Ų | chempirical lib | |
| LogP | 1.9403999999999997 | RDKit |
| 1.9404 | RDKit | |
| Molar Refractivity | 43.407800000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 145.052763844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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.
