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

C7H7BO5 — CID 171487300

IUPAC(4-formyl-3,5-dihydroxyphenyl)boronic acid
SMILESO=Cc1c(O)cc(B(O)O)cc1O
InChIInChI=1S/C7H7BO5/c9-3-5-6(10)1-4(8(12)13)2-7(5)11/h1-3,10-13H
InChIKeyWSMJTBOMKXSCRN-UHFFFAOYSA-N
MW181.94 g/mol
LogP-1.41
Rot. Bonds2

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

(4-formyl-3,5-dihydroxyphenyl)boronic acid (PubChem CID 171487300) has the molecular formula C7H7BO5 and a molecular weight of 181.94 g/mol. Its IUPAC name is (4-formyl-3,5-dihydroxyphenyl)boronic acid.

Molecular Properties

Compound Name(4-formyl-3,5-dihydroxyphenyl)boronic acid
PubChem CID171487300
Molecular FormulaC7H7BO5
Molecular Weight181.94 g/mol
Exact Mass182.04
IUPAC Name(4-formyl-3,5-dihydroxyphenyl)boronic acid
SMILESO=Cc1c(O)cc(B(O)O)cc1O
InChIInChI=1S/C7H7BO5/c9-3-5-6(10)1-4(8(12)13)2-7(5)11/h1-3,10-13H
InChIKeyWSMJTBOMKXSCRN-UHFFFAOYSA-N
XLogP-1.41
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.94
LogP ≤ 5-1.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-formyl-3,5-dihydroxyphenyl)boronic acid?
The IUPAC name of (4-formyl-3,5-dihydroxyphenyl)boronic acid (CID 171487300) is (4-formyl-3,5-dihydroxyphenyl)boronic acid.
What is the SMILES notation for (4-formyl-3,5-dihydroxyphenyl)boronic acid?
The canonical SMILES for (4-formyl-3,5-dihydroxyphenyl)boronic acid is O=Cc1c(O)cc(B(O)O)cc1O.
What is the InChIKey of (4-formyl-3,5-dihydroxyphenyl)boronic acid?
The InChIKey is WSMJTBOMKXSCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BO5/c9-3-5-6(10)1-4(8(12)13)2-7(5)11/h1-3,10-13H.
What are the key properties of (4-formyl-3,5-dihydroxyphenyl)boronic acid?
(4-formyl-3,5-dihydroxyphenyl)boronic acid has a molecular weight of 181.94 g/mol, XLogP of -1.41, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-3,5-dihydroxyphenyl)boronic acid is sourced from PubChem (CID 171487300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).