cyclohexa-2,4-dien-1-ylboronic acid

C6H9BO2 — CID 67679681

IUPACcyclohexa-2,4-dien-1-ylboronic acid
SMILESOB(O)C1C=CC=CC1
InChIInChI=1S/C6H9BO2/c8-7(9)6-4-2-1-3-5-6/h1-4,6,8-9H,5H2
InChIKeyFTGMEPNYKWLPJO-UHFFFAOYSA-N
MW123.95 g/mol
LogP0.35
Rot. Bonds1

About cyclohexa-2,4-dien-1-ylboronic acid

cyclohexa-2,4-dien-1-ylboronic acid (PubChem CID 67679681) has the molecular formula C6H9BO2 and a molecular weight of 123.95 g/mol. Its IUPAC name is cyclohexa-2,4-dien-1-ylboronic acid.

Molecular Properties

Compound Namecyclohexa-2,4-dien-1-ylboronic acid
PubChem CID67679681
Molecular FormulaC6H9BO2
Molecular Weight123.95 g/mol
Exact Mass124.07
IUPAC Namecyclohexa-2,4-dien-1-ylboronic acid
SMILESOB(O)C1C=CC=CC1
InChIInChI=1S/C6H9BO2/c8-7(9)6-4-2-1-3-5-6/h1-4,6,8-9H,5H2
InChIKeyFTGMEPNYKWLPJO-UHFFFAOYSA-N
XLogP0.35
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.95
LogP ≤ 50.35
H-Bond Donors ≤ 52
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 cyclohexa-2,4-dien-1-ylboronic acid?
The IUPAC name of cyclohexa-2,4-dien-1-ylboronic acid (CID 67679681) is cyclohexa-2,4-dien-1-ylboronic acid.
What is the SMILES notation for cyclohexa-2,4-dien-1-ylboronic acid?
The canonical SMILES for cyclohexa-2,4-dien-1-ylboronic acid is OB(O)C1C=CC=CC1.
What is the InChIKey of cyclohexa-2,4-dien-1-ylboronic acid?
The InChIKey is FTGMEPNYKWLPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BO2/c8-7(9)6-4-2-1-3-5-6/h1-4,6,8-9H,5H2.
What are the key properties of cyclohexa-2,4-dien-1-ylboronic acid?
cyclohexa-2,4-dien-1-ylboronic acid has a molecular weight of 123.95 g/mol, XLogP of 0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,4-dien-1-ylboronic acid is sourced from PubChem (CID 67679681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).