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Molecule
6-Bromo-1-Isoquinolinamine
CAS: 215453-26-2 · C9H7BrN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 215453-26-2
- Molecular Formula
- C9H7BrN2
- Molecular Mass
- 223.07 g/mol
Identifiers
CAS Registry Number
215453-26-2
SMILES
Nc1nccc2cc(Br)ccc12
InChI Key
PZNNAAGLKCNZKE-UHFFFAOYSA-N
InChI
InChI=1S/C9H7BrN2/c10-7-1-2-8-6(5-7)3-4-12-9(8)11/h1-5H,(H2,11,12)
Names and Synonyms
- 6-Bromo-1-Isoquinolinamine Synonym
- 1-Isoquinolinamine, 6-bromo- Synonym
- 6-Bromo-1-isoquinolinamine Synonym
- 1-Amino-6-bromoisoquinoline Synonym
- 6-Bromoisoquinolin-1-amine Synonym
- (6-Bromoisoquinolin-1-yl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.07 g/mol | CAS Common Chemistry |
| 223.07299999999998 g/mol | RDKit | |
| 223.073 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CC=2C(=NC=CC2C1)N | CAS Common Chemistry |
| InChI | InChI=1S/C9H7BrN2/c10-7-1-2-8-6(5-7)3-4-12-9(8)11/h1-5H,(H2,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=PZNNAAGLKCNZKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromo-1-isoquinolinamine | 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 | 38.91 Ų | RDKit |
| 38.38 Ų | chempirical lib | |
| LogP | 2.5795000000000003 | RDKit |
| 2.5795 | RDKit | |
| Molar Refractivity | 53.85540000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 221.979260324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 223.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7BrN2.
