(3,4-dihydroxyphenyl)boronic acid

C6H7BO4 — CID 57416308

IUPAC(3,4-dihydroxyphenyl)boronic acid
SMILESOB(O)c1ccc(O)c(O)c1
InChIInChI=1S/C6H7BO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-11H
InChIKeyBCWYQMRVLHIWQV-UHFFFAOYSA-N
MW153.93 g/mol
LogP-1.22
Rot. Bonds1

About (3,4-dihydroxyphenyl)boronic acid

(3,4-dihydroxyphenyl)boronic acid (PubChem CID 57416308) has the molecular formula C6H7BO4 and a molecular weight of 153.93 g/mol. Its IUPAC name is (3,4-dihydroxyphenyl)boronic acid.

Molecular Properties

Compound Name(3,4-dihydroxyphenyl)boronic acid
PubChem CID57416308
Molecular FormulaC6H7BO4
Molecular Weight153.93 g/mol
Exact Mass154.04
IUPAC Name(3,4-dihydroxyphenyl)boronic acid
SMILESOB(O)c1ccc(O)c(O)c1
InChIInChI=1S/C6H7BO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-11H
InChIKeyBCWYQMRVLHIWQV-UHFFFAOYSA-N
XLogP-1.22
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.93
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxyphenyl)boronic acid?
The IUPAC name of (3,4-dihydroxyphenyl)boronic acid (CID 57416308) is (3,4-dihydroxyphenyl)boronic acid.
What is the SMILES notation for (3,4-dihydroxyphenyl)boronic acid?
The canonical SMILES for (3,4-dihydroxyphenyl)boronic acid is OB(O)c1ccc(O)c(O)c1.
What is the InChIKey of (3,4-dihydroxyphenyl)boronic acid?
The InChIKey is BCWYQMRVLHIWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-11H.
What are the key properties of (3,4-dihydroxyphenyl)boronic acid?
(3,4-dihydroxyphenyl)boronic acid has a molecular weight of 153.93 g/mol, XLogP of -1.22, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxyphenyl)boronic acid is sourced from PubChem (CID 57416308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).