3-(5-bromo-2-fluoro-3-pyridinyl)prop-2-enoic acid

C8H5BrFNO2 — CID 169461179

IUPAC3-(5-bromo-2-fluoro-3-pyridinyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Br)cnc1F
InChIInChI=1S/C8H5BrFNO2/c9-6-3-5(1-2-7(12)13)8(10)11-4-6/h1-4H,(H,12,13)
InChIKeyYIMDOMVWXHSKAJ-UHFFFAOYSA-N
MW246.03 g/mol
LogP2.08
Rot. Bonds2

About 3-(5-bromo-2-fluoro-3-pyridinyl)prop-2-enoic acid

3-(5-bromo-2-fluoro-3-pyridinyl)prop-2-enoic acid (PubChem CID 169461179) has the molecular formula C8H5BrFNO2 and a molecular weight of 246.03 g/mol. Its IUPAC name is 3-(5-bromo-2-fluoro-3-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-bromo-2-fluoro-3-pyridinyl)prop-2-enoic acid
PubChem CID169461179
Molecular FormulaC8H5BrFNO2
Molecular Weight246.03 g/mol
Exact Mass244.95
IUPAC Name3-(5-bromo-2-fluoro-3-pyridinyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Br)cnc1F
InChIInChI=1S/C8H5BrFNO2/c9-6-3-5(1-2-7(12)13)8(10)11-4-6/h1-4H,(H,12,13)
InChIKeyYIMDOMVWXHSKAJ-UHFFFAOYSA-N
XLogP2.08
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.03
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluoro-3-pyridinyl)prop-2-enoic acid?
The IUPAC name of 3-(5-bromo-2-fluoro-3-pyridinyl)prop-2-enoic acid (CID 169461179) is 3-(5-bromo-2-fluoro-3-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for 3-(5-bromo-2-fluoro-3-pyridinyl)prop-2-enoic acid?
The canonical SMILES for 3-(5-bromo-2-fluoro-3-pyridinyl)prop-2-enoic acid is O=C(O)C=Cc1cc(Br)cnc1F.
What is the InChIKey of 3-(5-bromo-2-fluoro-3-pyridinyl)prop-2-enoic acid?
The InChIKey is YIMDOMVWXHSKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNO2/c9-6-3-5(1-2-7(12)13)8(10)11-4-6/h1-4H,(H,12,13).
What are the key properties of 3-(5-bromo-2-fluoro-3-pyridinyl)prop-2-enoic acid?
3-(5-bromo-2-fluoro-3-pyridinyl)prop-2-enoic acid has a molecular weight of 246.03 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluoro-3-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 169461179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).