[4-hydroxy-3-(hydroxymethyl)phenyl]boronic acid

C7H9BO4 — CID 57416360

IUPAC[4-hydroxy-3-(hydroxymethyl)phenyl]boronic acid
SMILESOCc1cc(B(O)O)ccc1O
InChIInChI=1S/C7H9BO4/c9-4-5-3-6(8(11)12)1-2-7(5)10/h1-3,9-12H,4H2
InChIKeyNXALWWVCGNMZGX-UHFFFAOYSA-N
MW167.96 g/mol
LogP-1.44
Rot. Bonds2

About [4-hydroxy-3-(hydroxymethyl)phenyl]boronic acid

[4-hydroxy-3-(hydroxymethyl)phenyl]boronic acid (PubChem CID 57416360) has the molecular formula C7H9BO4 and a molecular weight of 167.96 g/mol. Its IUPAC name is [4-hydroxy-3-(hydroxymethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-hydroxy-3-(hydroxymethyl)phenyl]boronic acid
PubChem CID57416360
Molecular FormulaC7H9BO4
Molecular Weight167.96 g/mol
Exact Mass168.06
IUPAC Name[4-hydroxy-3-(hydroxymethyl)phenyl]boronic acid
SMILESOCc1cc(B(O)O)ccc1O
InChIInChI=1S/C7H9BO4/c9-4-5-3-6(8(11)12)1-2-7(5)10/h1-3,9-12H,4H2
InChIKeyNXALWWVCGNMZGX-UHFFFAOYSA-N
XLogP-1.44
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.96
LogP ≤ 5-1.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-(hydroxymethyl)phenyl]boronic acid?
The IUPAC name of [4-hydroxy-3-(hydroxymethyl)phenyl]boronic acid (CID 57416360) is [4-hydroxy-3-(hydroxymethyl)phenyl]boronic acid.
What is the SMILES notation for [4-hydroxy-3-(hydroxymethyl)phenyl]boronic acid?
The canonical SMILES for [4-hydroxy-3-(hydroxymethyl)phenyl]boronic acid is OCc1cc(B(O)O)ccc1O.
What is the InChIKey of [4-hydroxy-3-(hydroxymethyl)phenyl]boronic acid?
The InChIKey is NXALWWVCGNMZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BO4/c9-4-5-3-6(8(11)12)1-2-7(5)10/h1-3,9-12H,4H2.
What are the key properties of [4-hydroxy-3-(hydroxymethyl)phenyl]boronic acid?
[4-hydroxy-3-(hydroxymethyl)phenyl]boronic acid has a molecular weight of 167.96 g/mol, XLogP of -1.44, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-(hydroxymethyl)phenyl]boronic acid is sourced from PubChem (CID 57416360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).