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

C10H11BO3 — CID 163649195

IUPAC[4-(2-oxobut-3-enyl)phenyl]boronic acid
SMILESC=CC(=O)Cc1ccc(B(O)O)cc1
InChIInChI=1S/C10H11BO3/c1-2-10(12)7-8-3-5-9(6-4-8)11(13)14/h2-6,13-14H,1,7H2
InChIKeyJAFDNWZQMCAYEP-UHFFFAOYSA-N
MW190.01 g/mol
LogP-0.34
Rot. Bonds4

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

[4-(2-oxobut-3-enyl)phenyl]boronic acid (PubChem CID 163649195) has the molecular formula C10H11BO3 and a molecular weight of 190.01 g/mol. Its IUPAC name is [4-(2-oxobut-3-enyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(2-oxobut-3-enyl)phenyl]boronic acid
PubChem CID163649195
Molecular FormulaC10H11BO3
Molecular Weight190.01 g/mol
Exact Mass190.08
IUPAC Name[4-(2-oxobut-3-enyl)phenyl]boronic acid
SMILESC=CC(=O)Cc1ccc(B(O)O)cc1
InChIInChI=1S/C10H11BO3/c1-2-10(12)7-8-3-5-9(6-4-8)11(13)14/h2-6,13-14H,1,7H2
InChIKeyJAFDNWZQMCAYEP-UHFFFAOYSA-N
XLogP-0.34
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.01
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-oxobut-3-enyl)phenyl]boronic acid?
The IUPAC name of [4-(2-oxobut-3-enyl)phenyl]boronic acid (CID 163649195) is [4-(2-oxobut-3-enyl)phenyl]boronic acid.
What is the SMILES notation for [4-(2-oxobut-3-enyl)phenyl]boronic acid?
The canonical SMILES for [4-(2-oxobut-3-enyl)phenyl]boronic acid is C=CC(=O)Cc1ccc(B(O)O)cc1.
What is the InChIKey of [4-(2-oxobut-3-enyl)phenyl]boronic acid?
The InChIKey is JAFDNWZQMCAYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BO3/c1-2-10(12)7-8-3-5-9(6-4-8)11(13)14/h2-6,13-14H,1,7H2.
What are the key properties of [4-(2-oxobut-3-enyl)phenyl]boronic acid?
[4-(2-oxobut-3-enyl)phenyl]boronic acid has a molecular weight of 190.01 g/mol, XLogP of -0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxobut-3-enyl)phenyl]boronic acid is sourced from PubChem (CID 163649195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).