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Molecule
1H-Pyrrolo[2,3-B]Pyridine-5-Carboxylic Acid
CAS: 754214-42-1 · C8H6N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 754214-42-1
- Molecular Formula
- C8H6N2O2
- Molecular Mass
- 162.15 g/mol
Identifiers
CAS Registry Number
754214-42-1
SMILES
O=C(O)c1c[nH]c2nccc-2c1
InChI Key
SINFYKZXNIJIEU-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O2/c11-8(12)6-3-5-1-2-9-7(5)10-4-6/h1-4H,(H,9,10)(H,11,12)
Names and Synonyms
- 1H-Pyrrolo[2,3-B]Pyridine-5-Carboxylic Acid Systematic Name
- 1H-Pyrrolo[2,3-b]pyridine-5-carboxylic acid Synonym
- 7-Azaindole-5-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.15 g/mol | CAS Common Chemistry |
| 162.148 g/mol | RDKit | |
| 163.156 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=NC=2NC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O2/c11-8(12)6-3-5-1-2-9-7(5)10-4-6/h1-4H,(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=SINFYKZXNIJIEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Pyrrolo[2,3-b]pyridine-5-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 65.97999999999999 Ų | RDKit |
| 65.98 Ų | RDKit | |
| 61.66 Ų | chempirical lib | |
| LogP | 1.2127 | RDKit |
| Molar Refractivity | 42.169000000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 162.042927432 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
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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.
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MW = 162.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2O2.
