[5-ethoxy-4-fluoro-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid

C9H10BFO4 — CID 175272450

IUPAC[5-ethoxy-4-fluoro-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid
SMILESCCOC1=C(F)C=CC(B(O)O)C1=C=O
InChIInChI=1S/C9H10BFO4/c1-2-15-9-6(5-12)7(10(13)14)3-4-8(9)11/h3-4,7,13-14H,2H2,1H3
InChIKeyYNZODRZEFRTUHZ-UHFFFAOYSA-N
MW211.98 g/mol
LogP0.37
Rot. Bonds3

About [5-ethoxy-4-fluoro-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid

[5-ethoxy-4-fluoro-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid (PubChem CID 175272450) has the molecular formula C9H10BFO4 and a molecular weight of 211.98 g/mol. Its IUPAC name is [5-ethoxy-4-fluoro-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid.

Molecular Properties

Compound Name[5-ethoxy-4-fluoro-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid
PubChem CID175272450
Molecular FormulaC9H10BFO4
Molecular Weight211.98 g/mol
Exact Mass212.07
IUPAC Name[5-ethoxy-4-fluoro-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid
SMILESCCOC1=C(F)C=CC(B(O)O)C1=C=O
InChIInChI=1S/C9H10BFO4/c1-2-15-9-6(5-12)7(10(13)14)3-4-8(9)11/h3-4,7,13-14H,2H2,1H3
InChIKeyYNZODRZEFRTUHZ-UHFFFAOYSA-N
XLogP0.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.98
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-ethoxy-4-fluoro-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid?
The IUPAC name of [5-ethoxy-4-fluoro-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid (CID 175272450) is [5-ethoxy-4-fluoro-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid.
What is the SMILES notation for [5-ethoxy-4-fluoro-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid?
The canonical SMILES for [5-ethoxy-4-fluoro-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid is CCOC1=C(F)C=CC(B(O)O)C1=C=O.
What is the InChIKey of [5-ethoxy-4-fluoro-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid?
The InChIKey is YNZODRZEFRTUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BFO4/c1-2-15-9-6(5-12)7(10(13)14)3-4-8(9)11/h3-4,7,13-14H,2H2,1H3.
What are the key properties of [5-ethoxy-4-fluoro-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid?
[5-ethoxy-4-fluoro-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid has a molecular weight of 211.98 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethoxy-4-fluoro-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid is sourced from PubChem (CID 175272450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).