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3,4-Dihydroisoquinolin-1(2H)-One
CAS: 1196-38-9 | C9H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1196-38-9
Molecular Formula:
C9H9NO
Molecular Weight:
147.177 g/mol
Names and Synonyms:
3,4-Dihydroisoquinolin-1(2H)-One
Isocarbostyril, 3,4-dihydro-
1,2,3,4-Tetrahydroisoquinolin-1-one
3,4-Dihydroisoquinolinone
3,4-Dihydro-2H-isoquinolin-1-one
3,4-Dihydroisoquinol-1(2H)-one
3,4-Dihydroisoquinolin-1(2H)-one
3,4-Dihydroisocarbostyril
3,4-Dihydro-1-isoquinolinone
3,4-Dihydro-1(2H)-isoquinolinone
1(2H)-Isoquinolinone, 3,4-dihydro-
Identifiers:
SMILES:
OC1=NCCc2ccccc21
InChI:
InChI=1S/C9H9NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-4H,5-6H2,(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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.177 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 32.59 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.5473 | RDKit |
| molecular_mass | 147.18 g/mol | Legacy Database |
| cas-boiling-point | 138-143 °C @ Press: 0.3 Torr None | Legacy Database |
| cas-canonical-smile | O=C1NCCC=2C=CC=CC12 None | Legacy Database |
| cas-inchi | InChI=1S/C9H9NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-4H,5-6H2,(H,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=YWPMKTWUFVOFPL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 166 °C None | Legacy Database |
| cas-name | 3,4-Dihydroisoquinolin-1(2H)-one None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 44.178800000000024 | RDKit |
