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Molecule
1H-Pyrrolo[2,3-B]Pyridine
CAS: 271-63-6 · C7H6N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 271-63-6
- Molecular Formula
- C7H6N2
- Molecular Mass
- 118.14 g/mol
Identifiers
CAS Registry Number
271-63-6
SMILES
c1cnc2[nH]ccc2c1
InChI Key
MVXVYAKCVDQRLW-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2/c1-2-6-3-5-9-7(6)8-4-1/h1-5H,(H,8,9)
Names and Synonyms
- 1H-Pyrrolo[2,3-B]Pyridine Synonym
- 1H-Pyrrolo[2,3-b]pyridine Synonym
- 7-Aza-1-pyrindine Synonym
- 1,7-Diazaindene Synonym
- 7-Azaindole Synonym
- 7H-Pyrrolo[2,3-b]pyridine Synonym
- 1,7-Dideazapurine Synonym
- NSC 67063 Synonym
- NSC 77951 Synonym
- 1H-Pyrrole[2,3-b]pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.14 g/mol | CAS Common Chemistry |
| 118.13899999999997 g/mol | RDKit | |
| 118.139 g/mol | RDKit | |
| 119.147 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 118.053098192 g/mol | RDKit |
| Boiling Point | 270 °C @ 755 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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| 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.
External Resources
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MW = 118.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6N2.
