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1H-Pyrrolo[3,2-B]Pyridine
CAS: 272-49-1 | C7H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
272-49-1
Molecular Formula:
C7H6N2
Molecular Weight:
118.13899999999997 g/mol
Names and Synonyms:
1H-Pyrrolo[3,2-B]Pyridine
1H-Pyrrolo[3,2-b]pyridine
1,4-Diazaindene
4-Azaindole
Identifiers:
SMILES:
c1cnc2cc[nH]c2c1
InChI:
InChI=1S/C7H6N2/c1-2-6-7(8-4-1)3-5-9-6/h1-5,9H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.13899999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.053098192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 28.68 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.5629 | RDKit |
| molecular_mass | 118.14 g/mol | Legacy Database |
| cas-canonical-smile | N1=CC=CC=2NC=CC12 None | Legacy Database |
| cas-inchi | InChI=1S/C7H6N2/c1-2-6-7(8-4-1)3-5-9-6/h1-5,9H None | Legacy Database |
| cas-inchi-key | InChIKey=XWIYUCRMWCHYJR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 127-128 °C None | Legacy Database |
| cas-name | 1H-Pyrrolo[3,2-b]pyridine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.093700000000005 | RDKit |
