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Molecule
5-Bromo-1(2H)-Isoquinolinone
CAS: 190777-77-6 · C9H6BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 190777-77-6
- Molecular Formula
- C9H6BrNO
- Molecular Mass
- 224.06 g/mol
Identifiers
CAS Registry Number
190777-77-6
SMILES
Oc1nccc2c(Br)cccc12
InChI Key
UKIWLFJYNMJPEG-UHFFFAOYSA-N
InChI
InChI=1S/C9H6BrNO/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,(H,11,12)
Names and Synonyms
- 5-Bromo-1(2H)-Isoquinolinone Systematic Name
- 1(2H)-Isoquinolinone, 5-bromo- Synonym
- 5-Bromo-1(2H)-isoquinolinone Synonym
- 5-Bromo-1-hydroxyisoquinoline Synonym
- 5-Bromoisoquinolin-1(2H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.06 g/mol | CAS Common Chemistry |
| 224.057 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 |
| 33.12 Ų | RDKit | |
| 32.59 Ų | chempirical lib | |
| LogP | 2.7029000000000005 | RDKit |
| 2.7029 | RDKit | |
| Molar Refractivity | 51.10780000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 222.963275912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 224.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6BrNO.
