1H-isoindol-5-ylboronic acid

C8H8BNO2 — CID 148990727

IUPAC1H-isoindol-5-ylboronic acid
SMILESOB(O)c1ccc2c(c1)C=NC2
InChIInChI=1S/C8H8BNO2/c11-9(12)8-2-1-6-4-10-5-7(6)3-8/h1-3,5,11-12H,4H2
InChIKeyPXQSHSYAZOCFLT-UHFFFAOYSA-N
MW160.97 g/mol
LogP-0.70
Rot. Bonds1

About 1H-isoindol-5-ylboronic acid

1H-isoindol-5-ylboronic acid (PubChem CID 148990727) has the molecular formula C8H8BNO2 and a molecular weight of 160.97 g/mol. Its IUPAC name is 1H-isoindol-5-ylboronic acid.

Molecular Properties

Compound Name1H-isoindol-5-ylboronic acid
PubChem CID148990727
Molecular FormulaC8H8BNO2
Molecular Weight160.97 g/mol
Exact Mass161.06
IUPAC Name1H-isoindol-5-ylboronic acid
SMILESOB(O)c1ccc2c(c1)C=NC2
InChIInChI=1S/C8H8BNO2/c11-9(12)8-2-1-6-4-10-5-7(6)3-8/h1-3,5,11-12H,4H2
InChIKeyPXQSHSYAZOCFLT-UHFFFAOYSA-N
XLogP-0.70
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.97
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-isoindol-5-ylboronic acid?
The IUPAC name of 1H-isoindol-5-ylboronic acid (CID 148990727) is 1H-isoindol-5-ylboronic acid.
What is the SMILES notation for 1H-isoindol-5-ylboronic acid?
The canonical SMILES for 1H-isoindol-5-ylboronic acid is OB(O)c1ccc2c(c1)C=NC2.
What is the InChIKey of 1H-isoindol-5-ylboronic acid?
The InChIKey is PXQSHSYAZOCFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BNO2/c11-9(12)8-2-1-6-4-10-5-7(6)3-8/h1-3,5,11-12H,4H2.
What are the key properties of 1H-isoindol-5-ylboronic acid?
1H-isoindol-5-ylboronic acid has a molecular weight of 160.97 g/mol, XLogP of -0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-isoindol-5-ylboronic acid is sourced from PubChem (CID 148990727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).