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'}

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Related Compounds

1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one
CID 115512659
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-cyclopropylmethanone
CID 115512742
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-diaminophenyl)methanone
CID 115512779
(2-aminophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512791
(5-chloro-2-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512689
2-(2-chlorophenyl)-1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 115512658
(2-amino-4,5-difluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512798
(4-chloro-3-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 107998394
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-thiophen-2-ylmethanone
CID 115512654
(3-amino-4-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512800
(3-amino-2,5-difluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 107123749
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(4-ethylphenyl)methanone
CID 115512719

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).