3,9a-dihydro-2H-1,4-benzodioxepin-6-ylboronic acid

C9H11BO4 — CID 67257838

IUPAC3,9a-dihydro-2H-1,4-benzodioxepin-6-ylboronic acid
SMILESOB(O)C1=CC=CC2OCCOC=C12
InChIInChI=1S/C9H11BO4/c11-10(12)8-2-1-3-9-7(8)6-13-4-5-14-9/h1-3,6,9,11-12H,4-5H2
InChIKeyGUEJQRVYGIGMBQ-UHFFFAOYSA-N
MW193.99 g/mol
LogP-0.21
Rot. Bonds1

About 3,9a-dihydro-2H-1,4-benzodioxepin-6-ylboronic acid

3,9a-dihydro-2H-1,4-benzodioxepin-6-ylboronic acid (PubChem CID 67257838) has the molecular formula C9H11BO4 and a molecular weight of 193.99 g/mol. Its IUPAC name is 3,9a-dihydro-2H-1,4-benzodioxepin-6-ylboronic acid.

Molecular Properties

Compound Name3,9a-dihydro-2H-1,4-benzodioxepin-6-ylboronic acid
PubChem CID67257838
Molecular FormulaC9H11BO4
Molecular Weight193.99 g/mol
Exact Mass194.08
IUPAC Name3,9a-dihydro-2H-1,4-benzodioxepin-6-ylboronic acid
SMILESOB(O)C1=CC=CC2OCCOC=C12
InChIInChI=1S/C9H11BO4/c11-10(12)8-2-1-3-9-7(8)6-13-4-5-14-9/h1-3,6,9,11-12H,4-5H2
InChIKeyGUEJQRVYGIGMBQ-UHFFFAOYSA-N
XLogP-0.21
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.99
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3,9a-dihydro-2H-1,4-benzodioxepin-6-ylboronic acid?
The IUPAC name of 3,9a-dihydro-2H-1,4-benzodioxepin-6-ylboronic acid (CID 67257838) is 3,9a-dihydro-2H-1,4-benzodioxepin-6-ylboronic acid.
What is the SMILES notation for 3,9a-dihydro-2H-1,4-benzodioxepin-6-ylboronic acid?
The canonical SMILES for 3,9a-dihydro-2H-1,4-benzodioxepin-6-ylboronic acid is OB(O)C1=CC=CC2OCCOC=C12.
What is the InChIKey of 3,9a-dihydro-2H-1,4-benzodioxepin-6-ylboronic acid?
The InChIKey is GUEJQRVYGIGMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BO4/c11-10(12)8-2-1-3-9-7(8)6-13-4-5-14-9/h1-3,6,9,11-12H,4-5H2.
What are the key properties of 3,9a-dihydro-2H-1,4-benzodioxepin-6-ylboronic acid?
3,9a-dihydro-2H-1,4-benzodioxepin-6-ylboronic acid has a molecular weight of 193.99 g/mol, XLogP of -0.21, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9a-dihydro-2H-1,4-benzodioxepin-6-ylboronic acid is sourced from PubChem (CID 67257838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).