(E)-3-(2-fluoro-6-iodo-3-pyridinyl)prop-2-enoic acid

C8H5FINO2 — CID 131239831

IUPAC(E)-3-(2-fluoro-6-iodo-3-pyridinyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(I)nc1F
InChIInChI=1S/C8H5FINO2/c9-8-5(2-4-7(12)13)1-3-6(10)11-8/h1-4H,(H,12,13)/b4-2+
InChIKeyQPSHNQDWMMLCQY-DUXPYHPUSA-N
MW293.04 g/mol
LogP1.92
Rot. Bonds2

About (E)-3-(2-fluoro-6-iodo-3-pyridinyl)prop-2-enoic acid

(E)-3-(2-fluoro-6-iodo-3-pyridinyl)prop-2-enoic acid (PubChem CID 131239831) has the molecular formula C8H5FINO2 and a molecular weight of 293.04 g/mol. Its IUPAC name is (E)-3-(2-fluoro-6-iodo-3-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-fluoro-6-iodo-3-pyridinyl)prop-2-enoic acid
PubChem CID131239831
Molecular FormulaC8H5FINO2
Molecular Weight293.04 g/mol
Exact Mass292.93
IUPAC Name(E)-3-(2-fluoro-6-iodo-3-pyridinyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(I)nc1F
InChIInChI=1S/C8H5FINO2/c9-8-5(2-4-7(12)13)1-3-6(10)11-8/h1-4H,(H,12,13)/b4-2+
InChIKeyQPSHNQDWMMLCQY-DUXPYHPUSA-N
XLogP1.92
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.04
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-difluoro-3-pyridinyl)prop-2-enoic acid
CID 169460349
(E)-3-(2,6-difluoro-3-pyridinyl)prop-2-enoic acid
CID 134227179
(E)-3-[6-iodo-3-(trifluoromethyl)-2-pyridinyl]prop-2-enoic acid
CID 131332968
3-(2-fluoro-3-iodophenyl)prop-2-enoic acid
CID 175002597
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
3-(5-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460406
3-(2-fluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 53401635
3-(4-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460407
(E)-3-[2,6-bis(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 119017665
(E)-3-(3-bromo-4-chloro-2-fluorophenyl)prop-2-enoic acid
CID 171000618
(E)-3-(4-iodo-2-methylphenyl)prop-2-enoic acid
CID 69072745
3-(2-amino-4-fluorophenyl)prop-2-enoic acid
CID 169460317

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluoro-6-iodo-3-pyridinyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-fluoro-6-iodo-3-pyridinyl)prop-2-enoic acid (CID 131239831) is (E)-3-(2-fluoro-6-iodo-3-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-fluoro-6-iodo-3-pyridinyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-fluoro-6-iodo-3-pyridinyl)prop-2-enoic acid is O=C(O)/C=C/c1ccc(I)nc1F.
What is the InChIKey of (E)-3-(2-fluoro-6-iodo-3-pyridinyl)prop-2-enoic acid?
The InChIKey is QPSHNQDWMMLCQY-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H5FINO2/c9-8-5(2-4-7(12)13)1-3-6(10)11-8/h1-4H,(H,12,13)/b4-2+.
What are the key properties of (E)-3-(2-fluoro-6-iodo-3-pyridinyl)prop-2-enoic acid?
(E)-3-(2-fluoro-6-iodo-3-pyridinyl)prop-2-enoic acid has a molecular weight of 293.04 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluoro-6-iodo-3-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 131239831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).