6-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid

C₈H₅ClN₂O₂ — CID 45121070

About 6-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid

6-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid (PubChem CID 45121070) has the molecular formula C₈H₅ClN₂O₂ and a molecular weight of 196.59 g/mol. Its IUPAC name is 6-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
• PubChem CID: 45121070
• Molecular Formula: C₈H₅ClN₂O₂
• Molecular Weight: 196.59 g/mol
• Exact Mass: 196.00
• IUPAC Name: 6-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1c[nH]c2nc(Cl)ccc12
• InChI: InChI=1S/C8H5ClN2O2/c9-6-2-1-4-5(8(12)13)3-10-7(4)11-6/h1-3H,(H,10,11)(H,12,13)
• InChIKey: NPXFUIWZQKUEQK-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 65.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	196.59
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?

The IUPAC name of 6-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid (CID 45121070) is 6-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?

The canonical SMILES for 6-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid is O=C(O)c1c[nH]c2nc(Cl)ccc12.

What is the InChIKey of 6-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?

The InChIKey is NPXFUIWZQKUEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O2/c9-6-2-1-4-5(8(12)13)3-10-7(4)11-6/h1-3H,(H,10,11)(H,12,13).

What are the key properties of 6-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?

6-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid has a molecular weight of 196.59 g/mol, XLogP of 1.91, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 45121070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 45121070 — identifiers, structure, computed properties (public domain)

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