(3-chloro-4,5-dihydroxyphenyl)boronic acid

C6H6BClO4 — CID 170900072

IUPAC(3-chloro-4,5-dihydroxyphenyl)boronic acid
SMILESOB(O)c1cc(O)c(O)c(Cl)c1
InChIInChI=1S/C6H6BClO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,9-12H
InChIKeySTLNVSBEESBJCV-UHFFFAOYSA-N
MW188.37 g/mol
LogP-0.57
Rot. Bonds1

About (3-chloro-4,5-dihydroxyphenyl)boronic acid

(3-chloro-4,5-dihydroxyphenyl)boronic acid (PubChem CID 170900072) has the molecular formula C6H6BClO4 and a molecular weight of 188.37 g/mol. Its IUPAC name is (3-chloro-4,5-dihydroxyphenyl)boronic acid.

Molecular Properties

Compound Name(3-chloro-4,5-dihydroxyphenyl)boronic acid
PubChem CID170900072
Molecular FormulaC6H6BClO4
Molecular Weight188.37 g/mol
Exact Mass188.00
IUPAC Name(3-chloro-4,5-dihydroxyphenyl)boronic acid
SMILESOB(O)c1cc(O)c(O)c(Cl)c1
InChIInChI=1S/C6H6BClO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,9-12H
InChIKeySTLNVSBEESBJCV-UHFFFAOYSA-N
XLogP-0.57
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.37
LogP ≤ 5-0.57
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-chloro-4,5-dihydroxyphenyl)boronic acid?
The IUPAC name of (3-chloro-4,5-dihydroxyphenyl)boronic acid (CID 170900072) is (3-chloro-4,5-dihydroxyphenyl)boronic acid.
What is the SMILES notation for (3-chloro-4,5-dihydroxyphenyl)boronic acid?
The canonical SMILES for (3-chloro-4,5-dihydroxyphenyl)boronic acid is OB(O)c1cc(O)c(O)c(Cl)c1.
What is the InChIKey of (3-chloro-4,5-dihydroxyphenyl)boronic acid?
The InChIKey is STLNVSBEESBJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BClO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,9-12H.
What are the key properties of (3-chloro-4,5-dihydroxyphenyl)boronic acid?
(3-chloro-4,5-dihydroxyphenyl)boronic acid has a molecular weight of 188.37 g/mol, XLogP of -0.57, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4,5-dihydroxyphenyl)boronic acid is sourced from PubChem (CID 170900072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).