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6-Bromo-1(2H)-Isoquinolinone
CAS: 82827-09-6 | C9H6BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82827-09-6
Molecular Formula:
C9H6BrNO
Molecular Mass:
224.06 g/mol
Names and Synonyms:
6-Bromo-1(2H)-Isoquinolinone
1(2H)-Isoquinolinone, 6-bromo-
6-Bromo-1(2H)-isoquinolinone
6-Bromoisoquinolin-1-one
6-Bromo-2H-isoquinolin-1-one
6-Bromoisoquinolin-1-ol
Identifiers:
SMILES:
O=c1[nH]ccc2cc(Br)ccc12
InChI:
InChI=1S/C9H6BrNO/c10-7-1-2-8-6(5-7)3-4-11-9(8)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=C(Br)C=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6BrNO/c10-7-1-2-8-6(5-7)3-4-11-9(8)12/h1-5H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ZDYXSEQHOVSTPA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromo-1(2H)-isoquinolinone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 32.86 Ų | RDKit |
| LogP | 2.2906000000000004 | RDKit |
| Molar Refractivity | 52.26870000000001 | RDKit |
