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Molecule
2-Methyl-5-Bromo-7-Azaindole
CAS: 1111638-02-8 · C8H7BrN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1111638-02-8
- Molecular Formula
- C8H7BrN2
- Molecular Mass
- 211.06 g/mol
Identifiers
CAS Registry Number
1111638-02-8
SMILES
Cc1cc2cc(Br)cnc2[nH]1
InChI Key
IWLFWGLFINYFHA-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrN2/c1-5-2-6-3-7(9)4-10-8(6)11-5/h2-4H,1H3,(H,10,11)
Names and Synonyms
- 2-Methyl-5-Bromo-7-Azaindole Systematic Name
- 1H-Pyrrolo[2,3-b]pyridine, 5-bromo-2-methyl- Synonym
- 5-Bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine Synonym
- 5-Bromo-2-methyl-1-hydropyrrolo[2,3-b]pyridine Synonym
- 2-Methyl-5-bromo-7-azaindole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.06 g/mol | CAS Common Chemistry |
| 211.062 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=NC=2NC(=CC2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7BrN2/c1-5-2-6-3-7(9)4-10-8(6)11-5/h2-4H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=IWLFWGLFINYFHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-5-bromo-7-azaindole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.633820000000001 | RDKit |
| 2.6338 | RDKit | |
| Molar Refractivity | 48.53070000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 209.979260324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 211.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7BrN2.
