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3-Methyl-1H-Pyrrolo[2,3-B]Pyridine
CAS: 5654-93-3 | C8H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5654-93-3
Molecular Formula:
C8H8N2
Molecular Mass:
132.17 g/mol
Names and Synonyms:
3-Methyl-1H-Pyrrolo[2,3-B]Pyridine
1H-Pyrrolo[2,3-b]pyridine, 3-methyl-
3-Methyl-1H-pyrrolo[2,3-b]pyridine
7-Azaskatole
3-Methylpyrrolo[2,3-b]pyridine
3-Methyl-7-azaindole
Identifiers:
SMILES:
Cc1c[nH]c2ncccc12
InChI:
InChI=1S/C8H8N2/c1-6-5-10-8-7(6)3-2-4-9-8/h2-5H,1H3,(H,9,10)
Key Properties
Melting Point
130.5-133 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.17 g/mol | CAS Common Chemistry |
| 132.166 g/mol | RDKit | |
| 132.068748256 g/mol | RDKit | |
| Canonical SMILES | N1=CC=CC2=C1NC=C2C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2/c1-6-5-10-8-7(6)3-2-4-9-8/h2-5H,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=PKZDPOGLGBWEGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130.5-133 °C | CAS Common Chemistry |
| Name | 3-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 |
| Molar Refractivity | 40.83070000000002 | RDKit |
