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5-Chloro-1H-Pyrrolo[2,3-C]Pyridine-2-Carboxylic Acid
CAS: 800401-68-7 | C8H5ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
800401-68-7
Molecular Formula:
C8H5ClN2O2
Molecular Mass:
196.59 g/mol
Names and Synonyms:
5-Chloro-1H-Pyrrolo[2,3-C]Pyridine-2-Carboxylic Acid
1H-Pyrrolo[2,3-c]pyridine-2-carboxylic acid, 5-chloro-
5-Chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cc2cc(Cl)ncc2[nH]1
InChI:
InChI=1S/C8H5ClN2O2/c9-7-2-4-1-5(8(12)13)11-6(4)3-10-7/h1-3,11H,(H,12,13)
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 |
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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 | 196.59 g/mol | CAS Common Chemistry |
| 196.59300000000002 g/mol | RDKit | |
| 196.00395508 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=2C=C(Cl)N=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5ClN2O2/c9-7-2-4-1-5(8(12)13)11-6(4)3-10-7/h1-3,11H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=MIJRRMLODIKPEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.97999999999999 Ų | RDKit |
| LogP | 1.9144999999999996 | RDKit |
| Molar Refractivity | 48.06300000000001 | RDKit |
