potassium 2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetate

C9H5KN2O3 — CID 23721194

IUPACpotassium 2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetate
SMILESO=C([O-])C(=O)c1c[nH]c2ncccc12.[K+]
InChIInChI=1S/C9H6N2O3.K/c12-7(9(13)14)6-4-11-8-5(6)2-1-3-10-8;/h1-4H,(H,10,11)(H,13,14);/q;+1/p-1
InChIKeyYIQLVLNMGQKIES-UHFFFAOYSA-M
MW228.25 g/mol
LogP-3.50
Rot. Bonds2

About potassium 2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetate

potassium 2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetate (PubChem CID 23721194) has the molecular formula C9H5KN2O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is potassium 2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetate.

Molecular Properties

Compound Namepotassium 2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetate
PubChem CID23721194
Molecular FormulaC9H5KN2O3
Molecular Weight228.25 g/mol
Exact Mass227.99
IUPAC Namepotassium 2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetate
SMILESO=C([O-])C(=O)c1c[nH]c2ncccc12.[K+]
InChIInChI=1S/C9H6N2O3.K/c12-7(9(13)14)6-4-11-8-5(6)2-1-3-10-8;/h1-4H,(H,10,11)(H,13,14);/q;+1/p-1
InChIKeyYIQLVLNMGQKIES-UHFFFAOYSA-M
XLogP-3.50
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-3.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium 2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetate?
The IUPAC name of potassium 2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetate (CID 23721194) is potassium 2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetate.
What is the SMILES notation for potassium 2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetate?
The canonical SMILES for potassium 2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetate is O=C([O-])C(=O)c1c[nH]c2ncccc12.[K+].
What is the InChIKey of potassium 2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetate?
The InChIKey is YIQLVLNMGQKIES-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6N2O3.K/c12-7(9(13)14)6-4-11-8-5(6)2-1-3-10-8;/h1-4H,(H,10,11)(H,13,14);/q;+1/p-1.
What are the key properties of potassium 2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetate?
potassium 2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetate has a molecular weight of 228.25 g/mol, XLogP of -3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetate is sourced from PubChem (CID 23721194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).