(2,3-dihydroxyphenoxy)-ethenylborinic acid

C8H9BO4 — CID 141325140

IUPAC(2,3-dihydroxyphenoxy)-ethenylborinic acid
SMILESC=CB(O)Oc1cccc(O)c1O
InChIInChI=1S/C8H9BO4/c1-2-9(12)13-7-5-3-4-6(10)8(7)11/h2-5,10-12H,1H2
InChIKeyROOKKUURSTWOQZ-UHFFFAOYSA-N
MW179.97 g/mol
LogP0.68
Rot. Bonds3

About (2,3-dihydroxyphenoxy)-ethenylborinic acid

(2,3-dihydroxyphenoxy)-ethenylborinic acid (PubChem CID 141325140) has the molecular formula C8H9BO4 and a molecular weight of 179.97 g/mol. Its IUPAC name is (2,3-dihydroxyphenoxy)-ethenylborinic acid.

Molecular Properties

Compound Name(2,3-dihydroxyphenoxy)-ethenylborinic acid
PubChem CID141325140
Molecular FormulaC8H9BO4
Molecular Weight179.97 g/mol
Exact Mass180.06
IUPAC Name(2,3-dihydroxyphenoxy)-ethenylborinic acid
SMILESC=CB(O)Oc1cccc(O)c1O
InChIInChI=1S/C8H9BO4/c1-2-9(12)13-7-5-3-4-6(10)8(7)11/h2-5,10-12H,1H2
InChIKeyROOKKUURSTWOQZ-UHFFFAOYSA-N
XLogP0.68
TPSA69.92 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 ≤ 50.68
H-Bond Donors ≤ 53
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 (2,3-dihydroxyphenoxy)-ethenylborinic acid?
The IUPAC name of (2,3-dihydroxyphenoxy)-ethenylborinic acid (CID 141325140) is (2,3-dihydroxyphenoxy)-ethenylborinic acid.
What is the SMILES notation for (2,3-dihydroxyphenoxy)-ethenylborinic acid?
The canonical SMILES for (2,3-dihydroxyphenoxy)-ethenylborinic acid is C=CB(O)Oc1cccc(O)c1O.
What is the InChIKey of (2,3-dihydroxyphenoxy)-ethenylborinic acid?
The InChIKey is ROOKKUURSTWOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BO4/c1-2-9(12)13-7-5-3-4-6(10)8(7)11/h2-5,10-12H,1H2.
What are the key properties of (2,3-dihydroxyphenoxy)-ethenylborinic acid?
(2,3-dihydroxyphenoxy)-ethenylborinic acid has a molecular weight of 179.97 g/mol, XLogP of 0.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydroxyphenoxy)-ethenylborinic acid is sourced from PubChem (CID 141325140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).