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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 Mass:
147.18 g/mol
Names and Synonyms:
3,4-Dihydroisoquinolin-1(2H)-One
1(2H)-Isoquinolinone, 3,4-dihydro-
3,4-Dihydro-1(2H)-isoquinolinone
3,4-Dihydro-1-isoquinolinone
3,4-Dihydroisocarbostyril
3,4-Dihydroisoquinolin-1(2H)-one
3,4-Dihydroisoquinol-1(2H)-one
3,4-Dihydro-2H-isoquinolin-1-one
3,4-Dihydroisoquinolinone
1,2,3,4-Tetrahydroisoquinolin-1-one
Isocarbostyril, 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)
Key Properties
Boiling Point
138-143 °C @ Press: 0.3 Torr
CAS Common Chemistry
Melting Point
166 °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 | 147.18 g/mol | CAS Common Chemistry |
| 147.177 g/mol | RDKit | |
| 147.068413908 g/mol | RDKit | |
| Boiling Point | 138-143 °C @ Press: 0.3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1NCCC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-4H,5-6H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=YWPMKTWUFVOFPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166 °C | CAS Common Chemistry |
| Name | 3,4-Dihydroisoquinolin-1(2H)-one | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 1.5473 | RDKit |
| Molar Refractivity | 44.178800000000024 | RDKit |
