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

C8H9BO4 — CID 67818650

IUPAC[4-(2-hydroxyacetyl)phenyl]boronic acid
SMILESO=C(CO)c1ccc(B(O)O)cc1
InChIInChI=1S/C8H9BO4/c10-5-8(11)6-1-3-7(4-2-6)9(12)13/h1-4,10,12-13H,5H2
InChIKeyQMVZPUFRUBMACK-UHFFFAOYSA-N
MW179.97 g/mol
LogP-1.46
Rot. Bonds3

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

[4-(2-hydroxyacetyl)phenyl]boronic acid (PubChem CID 67818650) has the molecular formula C8H9BO4 and a molecular weight of 179.97 g/mol. Its IUPAC name is [4-(2-hydroxyacetyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(2-hydroxyacetyl)phenyl]boronic acid
PubChem CID67818650
Molecular FormulaC8H9BO4
Molecular Weight179.97 g/mol
Exact Mass180.06
IUPAC Name[4-(2-hydroxyacetyl)phenyl]boronic acid
SMILESO=C(CO)c1ccc(B(O)O)cc1
InChIInChI=1S/C8H9BO4/c10-5-8(11)6-1-3-7(4-2-6)9(12)13/h1-4,10,12-13H,5H2
InChIKeyQMVZPUFRUBMACK-UHFFFAOYSA-N
XLogP-1.46
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.97
LogP ≤ 5-1.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-hydroxyacetyl)benzoyl chloride
CID 89280551
1-(4-aminophenyl)-2-hydroxyethanone
CID 19755805
1-[4-(2-fluoroacetyl)phenyl]-2-hydroxyethanone
CID 58149469
benzene;2-hydroxy-1-phenylethanone
CID 174663024
azane;2-hydroxy-1-phenylethanone
CID 161228887
(4-acetylphenyl)boronic acid;molecular hydrogen
CID 143678764
[4-(4-carbamoylphenyl)phenyl]boronic acid
CID 141067986
1-[4-(4-bromophenyl)phenyl]-2-hydroxyethanone
CID 123191704
[4-(2-hydroxypropanoyl)phenyl]boronic acid
CID 88984191
ethane;[4-(methylcarbamoyl)phenyl]boronic acid
CID 145286024
[4-[3,5-bis[(4-boronobenzoyl)oxy]phenoxy]carbonylphenyl]boronic acid
CID 11398963
1-[4-(2-hydroxyacetyl)phenyl]pyrrole-2,5-dione
CID 86218281

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyacetyl)phenyl]boronic acid?
The IUPAC name of [4-(2-hydroxyacetyl)phenyl]boronic acid (CID 67818650) is [4-(2-hydroxyacetyl)phenyl]boronic acid.
What is the SMILES notation for [4-(2-hydroxyacetyl)phenyl]boronic acid?
The canonical SMILES for [4-(2-hydroxyacetyl)phenyl]boronic acid is O=C(CO)c1ccc(B(O)O)cc1.
What is the InChIKey of [4-(2-hydroxyacetyl)phenyl]boronic acid?
The InChIKey is QMVZPUFRUBMACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BO4/c10-5-8(11)6-1-3-7(4-2-6)9(12)13/h1-4,10,12-13H,5H2.
What are the key properties of [4-(2-hydroxyacetyl)phenyl]boronic acid?
[4-(2-hydroxyacetyl)phenyl]boronic acid has a molecular weight of 179.97 g/mol, XLogP of -1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyacetyl)phenyl]boronic acid is sourced from PubChem (CID 67818650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).