[4-(2-oxopropyl)phenyl]boronic acid

C9H11BO3 — CID 74788275

IUPAC[4-(2-oxopropyl)phenyl]boronic acid
SMILESCC(=O)Cc1ccc(B(O)O)cc1
InChIInChI=1S/C9H11BO3/c1-7(11)6-8-2-4-9(5-3-8)10(12)13/h2-5,12-13H,6H2,1H3
InChIKeyCWCMUZQOUOPFGS-UHFFFAOYSA-N
MW178.00 g/mol
LogP-0.50
Rot. Bonds3

About [4-(2-oxopropyl)phenyl]boronic acid

[4-(2-oxopropyl)phenyl]boronic acid (PubChem CID 74788275) has the molecular formula C9H11BO3 and a molecular weight of 178.00 g/mol. Its IUPAC name is [4-(2-oxopropyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(2-oxopropyl)phenyl]boronic acid
PubChem CID74788275
Molecular FormulaC9H11BO3
Molecular Weight178.00 g/mol
Exact Mass178.08
IUPAC Name[4-(2-oxopropyl)phenyl]boronic acid
SMILESCC(=O)Cc1ccc(B(O)O)cc1
InChIInChI=1S/C9H11BO3/c1-7(11)6-8-2-4-9(5-3-8)10(12)13/h2-5,12-13H,6H2,1H3
InChIKeyCWCMUZQOUOPFGS-UHFFFAOYSA-N
XLogP-0.50
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.00
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-methyl-2-oxobutyl)phenyl]boronic acid
CID 90365047
1-(4-hydroxyphenyl)propan-2-one
CID 7019274
[4-(2-oxobut-3-enyl)phenyl]boronic acid
CID 163649195
1-[4-(iodomethyl)phenyl]propan-2-one
CID 20596365
2-[4-(2-oxopropyl)phenyl]acetyl chloride
CID 145140807
1-[4-(fluoromethyl)phenyl]propan-2-one
CID 84652370
benzene;1-phenylpropan-2-one
CID 21430852
1-[4-[[4-[[4-(2-oxopropyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]propan-2-one
CID 159970988
1-(4-propylphenyl)propan-2-one
CID 82490574
1-[4-[(E)-2-methylbut-2-enyl]phenyl]propan-2-one
CID 155748385
ethane;3-methyl-1-[4-(2-oxopropyl)phenyl]butan-2-one
CID 162736960
1-(4-ethenylphenyl)propan-2-one
CID 70398942

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxopropyl)phenyl]boronic acid?
The IUPAC name of [4-(2-oxopropyl)phenyl]boronic acid (CID 74788275) is [4-(2-oxopropyl)phenyl]boronic acid.
What is the SMILES notation for [4-(2-oxopropyl)phenyl]boronic acid?
The canonical SMILES for [4-(2-oxopropyl)phenyl]boronic acid is CC(=O)Cc1ccc(B(O)O)cc1.
What is the InChIKey of [4-(2-oxopropyl)phenyl]boronic acid?
The InChIKey is CWCMUZQOUOPFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BO3/c1-7(11)6-8-2-4-9(5-3-8)10(12)13/h2-5,12-13H,6H2,1H3.
What are the key properties of [4-(2-oxopropyl)phenyl]boronic acid?
[4-(2-oxopropyl)phenyl]boronic acid has a molecular weight of 178.00 g/mol, XLogP of -0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxopropyl)phenyl]boronic acid is sourced from PubChem (CID 74788275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).