[2-(2-hydroxyethyl)-3-oxo-1H-isoindol-4-yl]boronic acid

C10H12BNO4 — CID 67451924

IUPAC[2-(2-hydroxyethyl)-3-oxo-1H-isoindol-4-yl]boronic acid
SMILESO=C1c2c(cccc2B(O)O)CN1CCO
InChIInChI=1S/C10H12BNO4/c13-5-4-12-6-7-2-1-3-8(11(15)16)9(7)10(12)14/h1-3,13,15-16H,4-6H2
InChIKeyLQHLJLCYFRERDY-UHFFFAOYSA-N
MW221.02 g/mol
LogP-1.69
Rot. Bonds3

About [2-(2-hydroxyethyl)-3-oxo-1H-isoindol-4-yl]boronic acid

[2-(2-hydroxyethyl)-3-oxo-1H-isoindol-4-yl]boronic acid (PubChem CID 67451924) has the molecular formula C10H12BNO4 and a molecular weight of 221.02 g/mol. Its IUPAC name is [2-(2-hydroxyethyl)-3-oxo-1H-isoindol-4-yl]boronic acid.

Molecular Properties

Compound Name[2-(2-hydroxyethyl)-3-oxo-1H-isoindol-4-yl]boronic acid
PubChem CID67451924
Molecular FormulaC10H12BNO4
Molecular Weight221.02 g/mol
Exact Mass221.09
IUPAC Name[2-(2-hydroxyethyl)-3-oxo-1H-isoindol-4-yl]boronic acid
SMILESO=C1c2c(cccc2B(O)O)CN1CCO
InChIInChI=1S/C10H12BNO4/c13-5-4-12-6-7-2-1-3-8(11(15)16)9(7)10(12)14/h1-3,13,15-16H,4-6H2
InChIKeyLQHLJLCYFRERDY-UHFFFAOYSA-N
XLogP-1.69
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.02
LogP ≤ 5-1.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(2-hydroxyethyl)-3-oxo-1H-isoindol-4-yl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxyethyl)-3-oxo-1H-isoindol-4-yl]boronic acid?
The IUPAC name of [2-(2-hydroxyethyl)-3-oxo-1H-isoindol-4-yl]boronic acid (CID 67451924) is [2-(2-hydroxyethyl)-3-oxo-1H-isoindol-4-yl]boronic acid.
What is the SMILES notation for [2-(2-hydroxyethyl)-3-oxo-1H-isoindol-4-yl]boronic acid?
The canonical SMILES for [2-(2-hydroxyethyl)-3-oxo-1H-isoindol-4-yl]boronic acid is O=C1c2c(cccc2B(O)O)CN1CCO.
What is the InChIKey of [2-(2-hydroxyethyl)-3-oxo-1H-isoindol-4-yl]boronic acid?
The InChIKey is LQHLJLCYFRERDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BNO4/c13-5-4-12-6-7-2-1-3-8(11(15)16)9(7)10(12)14/h1-3,13,15-16H,4-6H2.
What are the key properties of [2-(2-hydroxyethyl)-3-oxo-1H-isoindol-4-yl]boronic acid?
[2-(2-hydroxyethyl)-3-oxo-1H-isoindol-4-yl]boronic acid has a molecular weight of 221.02 g/mol, XLogP of -1.69, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxyethyl)-3-oxo-1H-isoindol-4-yl]boronic acid is sourced from PubChem (CID 67451924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).