[4-(3-oxoprop-2-enyl)phenyl]boronic acid

C9H9BO3 — CID 141257029

IUPAC[4-(3-oxoprop-2-enyl)phenyl]boronic acid
SMILESO=C=CCc1ccc(B(O)O)cc1
InChIInChI=1S/C9H9BO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1,3-6,12-13H,2H2
InChIKeyKPJQUOLEPVKWRU-UHFFFAOYSA-N
MW175.98 g/mol
LogP-0.70
Rot. Bonds3

About [4-(3-oxoprop-2-enyl)phenyl]boronic acid

[4-(3-oxoprop-2-enyl)phenyl]boronic acid (PubChem CID 141257029) has the molecular formula C9H9BO3 and a molecular weight of 175.98 g/mol. Its IUPAC name is [4-(3-oxoprop-2-enyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(3-oxoprop-2-enyl)phenyl]boronic acid
PubChem CID141257029
Molecular FormulaC9H9BO3
Molecular Weight175.98 g/mol
Exact Mass176.06
IUPAC Name[4-(3-oxoprop-2-enyl)phenyl]boronic acid
SMILESO=C=CCc1ccc(B(O)O)cc1
InChIInChI=1S/C9H9BO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1,3-6,12-13H,2H2
InChIKeyKPJQUOLEPVKWRU-UHFFFAOYSA-N
XLogP-0.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.98
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [4-(3-oxoprop-2-enyl)phenyl]boronic acid?
The IUPAC name of [4-(3-oxoprop-2-enyl)phenyl]boronic acid (CID 141257029) is [4-(3-oxoprop-2-enyl)phenyl]boronic acid.
What is the SMILES notation for [4-(3-oxoprop-2-enyl)phenyl]boronic acid?
The canonical SMILES for [4-(3-oxoprop-2-enyl)phenyl]boronic acid is O=C=CCc1ccc(B(O)O)cc1.
What is the InChIKey of [4-(3-oxoprop-2-enyl)phenyl]boronic acid?
The InChIKey is KPJQUOLEPVKWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1,3-6,12-13H,2H2.
What are the key properties of [4-(3-oxoprop-2-enyl)phenyl]boronic acid?
[4-(3-oxoprop-2-enyl)phenyl]boronic acid has a molecular weight of 175.98 g/mol, XLogP of -0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-oxoprop-2-enyl)phenyl]boronic acid is sourced from PubChem (CID 141257029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).