2-(5-bromo-3-fluoro-2-pyridinyl)-3-methoxy-3-oxopropanoic acid

C9H7BrFNO4 — CID 66967756

IUPAC2-(5-bromo-3-fluoro-2-pyridinyl)-3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)C(C(=O)O)c1ncc(Br)cc1F
InChIInChI=1S/C9H7BrFNO4/c1-16-9(15)6(8(13)14)7-5(11)2-4(10)3-12-7/h2-3,6H,1H3,(H,13,14)
InChIKeyJXUQMAUKWINZAF-UHFFFAOYSA-N
MW292.06 g/mol
LogP1.32
Rot. Bonds3

About 2-(5-bromo-3-fluoro-2-pyridinyl)-3-methoxy-3-oxopropanoic acid

2-(5-bromo-3-fluoro-2-pyridinyl)-3-methoxy-3-oxopropanoic acid (PubChem CID 66967756) has the molecular formula C9H7BrFNO4 and a molecular weight of 292.06 g/mol. Its IUPAC name is 2-(5-bromo-3-fluoro-2-pyridinyl)-3-methoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(5-bromo-3-fluoro-2-pyridinyl)-3-methoxy-3-oxopropanoic acid
PubChem CID66967756
Molecular FormulaC9H7BrFNO4
Molecular Weight292.06 g/mol
Exact Mass290.95
IUPAC Name2-(5-bromo-3-fluoro-2-pyridinyl)-3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)C(C(=O)O)c1ncc(Br)cc1F
InChIInChI=1S/C9H7BrFNO4/c1-16-9(15)6(8(13)14)7-5(11)2-4(10)3-12-7/h2-3,6H,1H3,(H,13,14)
InChIKeyJXUQMAUKWINZAF-UHFFFAOYSA-N
XLogP1.32
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.06
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-fluoro-2-pyridinyl)-3-methoxy-3-oxopropanoic acid?
The IUPAC name of 2-(5-bromo-3-fluoro-2-pyridinyl)-3-methoxy-3-oxopropanoic acid (CID 66967756) is 2-(5-bromo-3-fluoro-2-pyridinyl)-3-methoxy-3-oxopropanoic acid.
What is the SMILES notation for 2-(5-bromo-3-fluoro-2-pyridinyl)-3-methoxy-3-oxopropanoic acid?
The canonical SMILES for 2-(5-bromo-3-fluoro-2-pyridinyl)-3-methoxy-3-oxopropanoic acid is COC(=O)C(C(=O)O)c1ncc(Br)cc1F.
What is the InChIKey of 2-(5-bromo-3-fluoro-2-pyridinyl)-3-methoxy-3-oxopropanoic acid?
The InChIKey is JXUQMAUKWINZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO4/c1-16-9(15)6(8(13)14)7-5(11)2-4(10)3-12-7/h2-3,6H,1H3,(H,13,14).
What are the key properties of 2-(5-bromo-3-fluoro-2-pyridinyl)-3-methoxy-3-oxopropanoic acid?
2-(5-bromo-3-fluoro-2-pyridinyl)-3-methoxy-3-oxopropanoic acid has a molecular weight of 292.06 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-fluoro-2-pyridinyl)-3-methoxy-3-oxopropanoic acid is sourced from PubChem (CID 66967756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).