Back to Search
5-Bromo-1(2H)-Isoquinolinone
CAS: 190777-77-6 | C9H6BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
190777-77-6
Molecular Formula:
C9H6BrNO
Molecular Mass:
224.06 g/mol
Names and Synonyms:
5-Bromo-1(2H)-Isoquinolinone
1(2H)-Isoquinolinone, 5-bromo-
5-Bromo-1(2H)-isoquinolinone
5-Bromo-1-hydroxyisoquinoline
5-Bromoisoquinolin-1(2H)-one
Identifiers:
SMILES:
Oc1nccc2c(Br)cccc12
InChI:
InChI=1S/C9H6BrNO/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,(H,11,12)
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 | 224.06 g/mol | CAS Common Chemistry |
| 224.057 g/mol | RDKit | |
| 222.963275912 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=CC=2C(Br)=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6BrNO/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=UKIWLFJYNMJPEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-1(2H)-isoquinolinone | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 |
| LogP | 2.7029000000000005 | RDKit |
| Molar Refractivity | 51.10780000000002 | RDKit |
