(5-hydroxy-1,3-benzodioxol-4-yl)boronic acid

C7H7BO5 — CID 130034822

IUPAC(5-hydroxy-1,3-benzodioxol-4-yl)boronic acid
SMILESOB(O)c1c(O)ccc2c1OCO2
InChIInChI=1S/C7H7BO5/c9-4-1-2-5-7(13-3-12-5)6(4)8(10)11/h1-2,9-11H,3H2
InChIKeyCUJPGJPUAGUELW-UHFFFAOYSA-N
MW181.94 g/mol
LogP-1.20
Rot. Bonds1

About (5-hydroxy-1,3-benzodioxol-4-yl)boronic acid

(5-hydroxy-1,3-benzodioxol-4-yl)boronic acid (PubChem CID 130034822) has the molecular formula C7H7BO5 and a molecular weight of 181.94 g/mol. Its IUPAC name is (5-hydroxy-1,3-benzodioxol-4-yl)boronic acid.

Molecular Properties

Compound Name(5-hydroxy-1,3-benzodioxol-4-yl)boronic acid
PubChem CID130034822
Molecular FormulaC7H7BO5
Molecular Weight181.94 g/mol
Exact Mass182.04
IUPAC Name(5-hydroxy-1,3-benzodioxol-4-yl)boronic acid
SMILESOB(O)c1c(O)ccc2c1OCO2
InChIInChI=1S/C7H7BO5/c9-4-1-2-5-7(13-3-12-5)6(4)8(10)11/h1-2,9-11H,3H2
InChIKeyCUJPGJPUAGUELW-UHFFFAOYSA-N
XLogP-1.20
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.94
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(5-hydroxy-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-ol
CID 58219553
[5-(3-aminopropanoyl)-1,3-benzodioxol-4-yl]boronic acid
CID 117345900
[5-[1-(aminomethyl)cyclobutyl]-1,3-benzodioxol-4-yl]boronic acid
CID 117375091
[5-(1-hydroxy-2-methoxy-2-oxoethyl)-1,3-benzodioxol-4-yl]boronic acid
CID 117388047
4-amino-4-(4-borono-1,3-benzodioxol-5-yl)butanoic acid
CID 117420925
4-methanimidoyl-1,3-benzodioxol-5-ol
CID 136650765
4-[1-(aminomethyl)cyclopentyl]-1,3-benzodioxol-5-ol
CID 117342196
2-[1-(5-hydroxy-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 84798015
5-(1-hydroxycyclopropyl)-1,3-benzodioxol-4-ol
CID 117284324
5-(2-hydroxyethyl)-1,3-benzodioxol-4-ol
CID 117279028
methyl (E)-3-(5-hydroxy-1,3-benzodioxol-4-yl)prop-2-enoate
CID 71605511
5-(2-hydroxypropan-2-yl)-1,3-benzodioxol-4-ol
CID 117286045

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-1,3-benzodioxol-4-yl)boronic acid?
The IUPAC name of (5-hydroxy-1,3-benzodioxol-4-yl)boronic acid (CID 130034822) is (5-hydroxy-1,3-benzodioxol-4-yl)boronic acid.
What is the SMILES notation for (5-hydroxy-1,3-benzodioxol-4-yl)boronic acid?
The canonical SMILES for (5-hydroxy-1,3-benzodioxol-4-yl)boronic acid is OB(O)c1c(O)ccc2c1OCO2.
What is the InChIKey of (5-hydroxy-1,3-benzodioxol-4-yl)boronic acid?
The InChIKey is CUJPGJPUAGUELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BO5/c9-4-1-2-5-7(13-3-12-5)6(4)8(10)11/h1-2,9-11H,3H2.
What are the key properties of (5-hydroxy-1,3-benzodioxol-4-yl)boronic acid?
(5-hydroxy-1,3-benzodioxol-4-yl)boronic acid has a molecular weight of 181.94 g/mol, XLogP of -1.20, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-1,3-benzodioxol-4-yl)boronic acid is sourced from PubChem (CID 130034822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).