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Molecule
5-Bromo-7-Nitroindoline
CAS: 80166-90-1 · C8H7BrN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80166-90-1
- Molecular Formula
- C8H7BrN2O2
- Molecular Mass
- 243.06 g/mol
Identifiers
CAS Registry Number
80166-90-1
SMILES
O=[N+]([O-])c1cc(Br)cc2c1NCC2
InChI Key
VXKXMHDXFLFIFI-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrN2O2/c9-6-3-5-1-2-10-8(5)7(4-6)11(12)13/h3-4,10H,1-2H2
Names and Synonyms
- 5-Bromo-7-Nitroindoline Synonym
- 1H-Indole, 5-bromo-2,3-dihydro-7-nitro- Synonym
- Indoline, 5-bromo-7-nitro- Synonym
- 5-Bromo-2,3-dihydro-7-nitro-1H-indole Synonym
- 5-Bromo-7-nitroindoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.06 g/mol | CAS Common Chemistry |
| 243.05999999999997 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(Br)=CC2=C1NCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7BrN2O2/c9-6-3-5-1-2-10-8(5)7(4-6)11(12)13/h3-4,10H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VXKXMHDXFLFIFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-7-nitroindoline | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.17 Ų | RDKit |
| 50.33 Ų | chempirical lib | |
| LogP | 2.3252999999999995 | RDKit |
| 2.3253 | RDKit | |
| Molar Refractivity | 52.99010000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 241.969089564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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
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 = 243.06 g/mol. Edit any field — others recompute live.
