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Molecule
1H-Pyrrolo[2,3-B]Pyridine-6-Carbonitrile
CAS: 189882-33-5 · C8H5N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 189882-33-5
- Molecular Formula
- C8H5N3
- Molecular Mass
- 143.15 g/mol
Identifiers
CAS Registry Number
189882-33-5
SMILES
N#Cc1ccc2cc[nH]c2n1
InChI Key
GAFBPZMOMITHLG-UHFFFAOYSA-N
InChI
InChI=1S/C8H5N3/c9-5-7-2-1-6-3-4-10-8(6)11-7/h1-4H,(H,10,11)
Names and Synonyms
- 1H-Pyrrolo[2,3-B]Pyridine-6-Carbonitrile Systematic Name
- 1H-Pyrrolo[2,3-b]pyridine-6-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.15 g/mol | CAS Common Chemistry |
| 143.14899999999997 g/mol | RDKit | |
| 143.149 g/mol | RDKit | |
| 144.157 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=NC=2NC=CC2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5N3/c9-5-7-2-1-6-3-4-10-8(6)11-7/h1-4H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=GAFBPZMOMITHLG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187.4 °C | CAS Common Chemistry |
| Name | 1H-Pyrrolo[2,3-b]pyridine-6-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.47 Ų | RDKit |
| LogP | 1.4345799999999995 | RDKit |
| 1.4346 | RDKit | |
| Molar Refractivity | 40.8087 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 143.04834716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 143.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5N3.
