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1(2H)-Isoquinolinone
CAS: 491-30-5 | C9H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
491-30-5
Molecular Formula:
C9H7NO
Molecular Weight:
145.16099999999997 g/mol
Names and Synonyms:
1(2H)-Isoquinolinone
1-Oxo-1,2-dihydroisoquinoline
2(1H)-Isoquinolinone
NSC 27273
2H-Isoquinolin-1-one
1,2-Dihydroisoquinolin-1-one
1(2H)-Isoquinolinone
Isocarbostyril
1(2H)-Isoquinolone
1-Isoquinolinol
1-Hydroxyisoquinoline
Identifiers:
SMILES:
Oc1nccc2ccccc12
InChI:
InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 145.16 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NC=CC=2C=CC=CC21 None | Legacy Database |
| cas-inchi | InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=VDBNYAPERZTOOF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 212.5 °C None | Legacy Database |
| cas-name | 1(2H)-Isoquinolinone None | Legacy Database |
| LogP | 1.9404 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 145.16099999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.052763844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.407800000000016 | RDKit |
