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Molecule
6-Methyl-1H-Pyrrolo[2,3-B]Pyridine
CAS: 824-51-1 · C8H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 824-51-1
- Molecular Formula
- C8H8N2
- Molecular Mass
- 132.17 g/mol
Identifiers
CAS Registry Number
824-51-1
SMILES
Cc1ccc2cc[nH]c2n1
InChI Key
YQDMUZFABFBKJN-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2/c1-6-2-3-7-4-5-9-8(7)10-6/h2-5H,1H3,(H,9,10)
Names and Synonyms
- 6-Methyl-1H-Pyrrolo[2,3-B]Pyridine Synonym
- 1H-Pyrrolo[2,3-b]pyridine, 6-methyl- Synonym
- 6-Methyl-1H-pyrrolo[2,3-b]pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.17 g/mol | CAS Common Chemistry |
| 132.166 g/mol | RDKit | |
| 133.174 g/mol | chempirical lib | |
| Canonical SMILES | N1=C(C=CC=2C=CNC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2/c1-6-2-3-7-4-5-9-8(7)10-6/h2-5H,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=YQDMUZFABFBKJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140.3-140.4 °C | CAS Common Chemistry |
| Name | 6-Methyl-1H-pyrrolo[2,3-b]pyridine | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.8713199999999997 | RDKit |
| 1.8713 | RDKit | |
| Molar Refractivity | 40.830700000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 132.068748256 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 = 132.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N2.
