potassium 2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate

C9H3BrFKN2O3 — CID 59693877

IUPACpotassium 2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate
SMILESO=C([O-])C(=O)c1c[nH]c2c(Br)ncc(F)c12.[K+]
InChIInChI=1S/C9H4BrFN2O3.K/c10-8-6-5(4(11)2-13-8)3(1-12-6)7(14)9(15)16;/h1-2,12H,(H,15,16);/q;+1/p-1
InChIKeyPEJCNKBMXXFVOP-UHFFFAOYSA-M
MW325.13 g/mol
LogP-2.60
Rot. Bonds2

About potassium 2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate

potassium 2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate (PubChem CID 59693877) has the molecular formula C9H3BrFKN2O3 and a molecular weight of 325.13 g/mol. Its IUPAC name is potassium 2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate.

Molecular Properties

Compound Namepotassium 2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate
PubChem CID59693877
Molecular FormulaC9H3BrFKN2O3
Molecular Weight325.13 g/mol
Exact Mass323.89
IUPAC Namepotassium 2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate
SMILESO=C([O-])C(=O)c1c[nH]c2c(Br)ncc(F)c12.[K+]
InChIInChI=1S/C9H4BrFN2O3.K/c10-8-6-5(4(11)2-13-8)3(1-12-6)7(14)9(15)16;/h1-2,12H,(H,15,16);/q;+1/p-1
InChIKeyPEJCNKBMXXFVOP-UHFFFAOYSA-M
XLogP-2.60
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.13
LogP ≤ 5-2.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium 2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate?
The IUPAC name of potassium 2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate (CID 59693877) is potassium 2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate.
What is the SMILES notation for potassium 2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate?
The canonical SMILES for potassium 2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate is O=C([O-])C(=O)c1c[nH]c2c(Br)ncc(F)c12.[K+].
What is the InChIKey of potassium 2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate?
The InChIKey is PEJCNKBMXXFVOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H4BrFN2O3.K/c10-8-6-5(4(11)2-13-8)3(1-12-6)7(14)9(15)16;/h1-2,12H,(H,15,16);/q;+1/p-1.
What are the key properties of potassium 2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate?
potassium 2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate has a molecular weight of 325.13 g/mol, XLogP of -2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate is sourced from PubChem (CID 59693877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).