2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid

C9H5ClN2O3 — CID 115512759

IUPAC2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1c[nH]c2nccc(Cl)c12
InChIInChI=1S/C9H5ClN2O3/c10-5-1-2-11-8-6(5)4(3-12-8)7(13)9(14)15/h1-3H,(H,11,12)(H,14,15)
InChIKeyDDOUBWJKRLALIY-UHFFFAOYSA-N
MW224.60 g/mol
LogP1.48
Rot. Bonds2

About 2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid

2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid (PubChem CID 115512759) has the molecular formula C9H5ClN2O3 and a molecular weight of 224.60 g/mol. Its IUPAC name is 2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid
PubChem CID115512759
Molecular FormulaC9H5ClN2O3
Molecular Weight224.60 g/mol
Exact Mass224.00
IUPAC Name2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1c[nH]c2nccc(Cl)c12
InChIInChI=1S/C9H5ClN2O3/c10-5-1-2-11-8-6(5)4(3-12-8)7(13)9(14)15/h1-3H,(H,11,12)(H,14,15)
InChIKeyDDOUBWJKRLALIY-UHFFFAOYSA-N
XLogP1.48
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.60
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid?
The IUPAC name of 2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid (CID 115512759) is 2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid is O=C(O)C(=O)c1c[nH]c2nccc(Cl)c12.
What is the InChIKey of 2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid?
The InChIKey is DDOUBWJKRLALIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O3/c10-5-1-2-11-8-6(5)4(3-12-8)7(13)9(14)15/h1-3H,(H,11,12)(H,14,15).
What are the key properties of 2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid?
2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid has a molecular weight of 224.60 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid is sourced from PubChem (CID 115512759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).