bicyclo[2.2.0]hexa-1,3,5-triene;ethenylboronic acid

C8H9BO2 — CID 21113416

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;ethenylboronic acid
SMILESC=CB(O)O.c1cc2ccc1-2
InChIInChI=1S/C6H4.C2H5BO2/c1-2-6-4-3-5(1)6;1-2-3(4)5/h1-4H;2,4-5H,1H2
InChIKeySSOGKNVPSBLETN-UHFFFAOYSA-N
MW147.97 g/mol
LogP0.85
Rot. Bonds1

About bicyclo[2.2.0]hexa-1,3,5-triene;ethenylboronic acid

bicyclo[2.2.0]hexa-1,3,5-triene;ethenylboronic acid (PubChem CID 21113416) has the molecular formula C8H9BO2 and a molecular weight of 147.97 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;ethenylboronic acid.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;ethenylboronic acid
PubChem CID21113416
Molecular FormulaC8H9BO2
Molecular Weight147.97 g/mol
Exact Mass148.07
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;ethenylboronic acid
SMILESC=CB(O)O.c1cc2ccc1-2
InChIInChI=1S/C6H4.C2H5BO2/c1-2-6-4-3-5(1)6;1-2-3(4)5/h1-4H;2,4-5H,1H2
InChIKeySSOGKNVPSBLETN-UHFFFAOYSA-N
XLogP0.85
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.97
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bicyclo[2.2.0]hexa-1,3,5-triene;ethenylboronic 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 bicyclo[2.2.0]hexa-1,3,5-triene;ethenylboronic acid?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;ethenylboronic acid (CID 21113416) is bicyclo[2.2.0]hexa-1,3,5-triene;ethenylboronic acid.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;ethenylboronic acid?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;ethenylboronic acid is C=CB(O)O.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;ethenylboronic acid?
The InChIKey is SSOGKNVPSBLETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C2H5BO2/c1-2-6-4-3-5(1)6;1-2-3(4)5/h1-4H;2,4-5H,1H2.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;ethenylboronic acid?
bicyclo[2.2.0]hexa-1,3,5-triene;ethenylboronic acid has a molecular weight of 147.97 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;ethenylboronic acid is sourced from PubChem (CID 21113416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).