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1H-Pyrrolo[2,3-B]Pyridine-5-Carboxylic Acid
CAS: 754214-42-1 | C8H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
754214-42-1
Molecular Formula:
C8H6N2O2
Molecular Mass:
162.15 g/mol
Names and Synonyms:
1H-Pyrrolo[2,3-B]Pyridine-5-Carboxylic Acid
1H-Pyrrolo[2,3-b]pyridine-5-carboxylic acid
7-Azaindole-5-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1c[nH]c2nccc-2c1
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)
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
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.15 g/mol | CAS Common Chemistry |
| 162.148 g/mol | RDKit | |
| 162.042927432 g/mol | RDKit | |
| 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 |
| LogP | 1.2127 | RDKit |
| Molar Refractivity | 42.169000000000004 | RDKit |
