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1H-Pyrrolo[2,3-B]Pyridine-3-Carbonitrile
CAS: 4414-89-5 | C8H5N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4414-89-5
Molecular Formula:
C8H5N3
Molecular Weight:
143.14899999999997 g/mol
Names and Synonyms:
1H-Pyrrolo[2,3-B]Pyridine-3-Carbonitrile
1H-Pyrrolo[2,3-b]pyridine-3-carbonitrile
3-Cyano-7-azaindole
Identifiers:
SMILES:
N#Cc1c[nH]c2ncccc12
InChI:
InChI=1S/C8H5N3/c9-4-6-5-11-8-7(6)2-1-3-10-8/h1-3,5H,(H,10,11)
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
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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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 143.14899999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.04834716 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 52.47 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.43458 | RDKit |
| molecular_mass | 143.15 g/mol | Legacy Database |
| cas-canonical-smile | N#CC1=CNC=2N=CC=CC12 None | Legacy Database |
| cas-inchi | InChI=1S/C8H5N3/c9-4-6-5-11-8-7(6)2-1-3-10-8/h1-3,5H,(H,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=MUCWDACENIACBH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 262-265 °C @ Solvent: Water None | Legacy Database |
| cas-name | 1H-Pyrrolo[2,3-b]pyridine-3-carbonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.808700000000016 | RDKit |
