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Molecule
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 Mass
- 118.14 g/mol
Identifiers
CAS Registry Number
272-49-1
SMILES
c1cnc2cc[nH]c2c1
InChI Key
XWIYUCRMWCHYJR-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2/c1-2-6-7(8-4-1)3-5-9-6/h1-5,9H
Names and Synonyms
- 1H-Pyrrolo[3,2-B]Pyridine Synonym
- 1H-Pyrrolo[3,2-b]pyridine Synonym
- 1,4-Diazaindene Synonym
- 4-Azaindole 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=2NC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2/c1-2-6-7(8-4-1)3-5-9-6/h1-5,9H | CAS Common Chemistry |
| InChI Key | InChIKey=XWIYUCRMWCHYJR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127-128 °C | CAS Common Chemistry |
| Name | 1H-Pyrrolo[3,2-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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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.
