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1H-Pyrrolo[2,3-B]Pyridine
CAS: 271-63-6 | C7H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
271-63-6
Molecular Formula:
C7H6N2
Molecular Mass:
118.14 g/mol
Names and Synonyms:
1H-Pyrrolo[2,3-B]Pyridine
1H-Pyrrolo[2,3-b]pyridine
7-Aza-1-pyrindine
1,7-Diazaindene
7-Azaindole
7H-Pyrrolo[2,3-b]pyridine
1,7-Dideazapurine
NSC 67063
NSC 77951
1H-Pyrrole[2,3-b]pyridine
Identifiers:
SMILES:
c1cnc2[nH]ccc2c1
InChI:
InChI=1S/C7H6N2/c1-2-6-3-5-9-7(6)8-4-1/h1-5H,(H,8,9)
Key Properties
Boiling Point
270 °C @ Press: 755 Torr
CAS Common Chemistry
Melting Point
107 °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 | 118.14 g/mol | CAS Common Chemistry |
| 118.13899999999997 g/mol | RDKit | |
| 118.053098192 g/mol | RDKit | |
| Boiling Point | 270 °C @ Press: 755 Torr | CAS Common Chemistry |
| Canonical SMILES | N1=CC=CC=2C=CNC12 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2/c1-2-6-3-5-9-7(6)8-4-1/h1-5H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=MVXVYAKCVDQRLW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107 °C | CAS Common Chemistry |
| Name | 1H-Pyrrolo[2,3-b]pyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.5629 | RDKit |
| Molar Refractivity | 36.093700000000005 | RDKit |
