oxepin-2-ylboronic acid

C6H7BO3 — CID 141450543

IUPACoxepin-2-ylboronic acid
SMILESOB(O)C1=CC=CC=CO1
InChIInChI=1S/C6H7BO3/c8-7(9)6-4-2-1-3-5-10-6/h1-5,8-9H
InChIKeyNOJSFBCYBQOWPT-UHFFFAOYSA-N
MW137.93 g/mol
LogP-0.02
Rot. Bonds1

About oxepin-2-ylboronic acid

oxepin-2-ylboronic acid (PubChem CID 141450543) has the molecular formula C6H7BO3 and a molecular weight of 137.93 g/mol. Its IUPAC name is oxepin-2-ylboronic acid.

Molecular Properties

Compound Nameoxepin-2-ylboronic acid
PubChem CID141450543
Molecular FormulaC6H7BO3
Molecular Weight137.93 g/mol
Exact Mass138.05
IUPAC Nameoxepin-2-ylboronic acid
SMILESOB(O)C1=CC=CC=CO1
InChIInChI=1S/C6H7BO3/c8-7(9)6-4-2-1-3-5-10-6/h1-5,8-9H
InChIKeyNOJSFBCYBQOWPT-UHFFFAOYSA-N
XLogP-0.02
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.93
LogP ≤ 5-0.02
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 oxepin-2-ylboronic acid?
The IUPAC name of oxepin-2-ylboronic acid (CID 141450543) is oxepin-2-ylboronic acid.
What is the SMILES notation for oxepin-2-ylboronic acid?
The canonical SMILES for oxepin-2-ylboronic acid is OB(O)C1=CC=CC=CO1.
What is the InChIKey of oxepin-2-ylboronic acid?
The InChIKey is NOJSFBCYBQOWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BO3/c8-7(9)6-4-2-1-3-5-10-6/h1-5,8-9H.
What are the key properties of oxepin-2-ylboronic acid?
oxepin-2-ylboronic acid has a molecular weight of 137.93 g/mol, XLogP of -0.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxepin-2-ylboronic acid is sourced from PubChem (CID 141450543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).