Benzcatechinborane

C6H4BO2 — CID 6327445

IUPAC—
SMILES[B]1Oc2ccccc2O1
InChIInChI=1S/C6H4BO2/c1-2-4-6-5(3-1)8-7-9-6/h1-4H
InChIKeyZDQWVKDDJDIVAL-UHFFFAOYSA-N
MW118.91 g/mol
LogP0.99
Rot. Bonds

About Benzcatechinborane

Benzcatechinborane (PubChem CID 6327445) has the molecular formula C6H4BO2 and a molecular weight of 118.91 g/mol.

Molecular Properties

Compound NameBenzcatechinborane
PubChem CID6327445
Molecular FormulaC6H4BO2
Molecular Weight118.91 g/mol
Exact Mass119.03
IUPAC Name—
SMILES[B]1Oc2ccccc2O1
InChIInChI=1S/C6H4BO2/c1-2-4-6-5(3-1)8-7-9-6/h1-4H
InChIKeyZDQWVKDDJDIVAL-UHFFFAOYSA-N
XLogP0.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.91
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 Benzcatechinborane?
The IUPAC name of Benzcatechinborane (CID 6327445) is not available.
What is the SMILES notation for Benzcatechinborane?
The canonical SMILES for Benzcatechinborane is [B]1Oc2ccccc2O1.
What is the InChIKey of Benzcatechinborane?
The InChIKey is ZDQWVKDDJDIVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BO2/c1-2-4-6-5(3-1)8-7-9-6/h1-4H.
What are the key properties of Benzcatechinborane?
Benzcatechinborane has a molecular weight of 118.91 g/mol, XLogP of 0.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Benzcatechinborane is sourced from PubChem (CID 6327445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).