3-bicyclo[3.1.0]hexa-1(6),2,4-trienylboronic acid

C6H5BO2 — CID 123375323

IUPAC3-bicyclo[3.1.0]hexa-1(6),2,4-trienylboronic acid
SMILESOB(O)c1cc2cc-2c1
InChIInChI=1S/C6H5BO2/c8-7(9)6-2-4-1-5(4)3-6/h1-3,8-9H
InChIKeyAUIIPVLANHUKKC-UHFFFAOYSA-N
MW119.92 g/mol
LogP-0.65
Rot. Bonds1

About 3-bicyclo[3.1.0]hexa-1(6),2,4-trienylboronic acid

3-bicyclo[3.1.0]hexa-1(6),2,4-trienylboronic acid (PubChem CID 123375323) has the molecular formula C6H5BO2 and a molecular weight of 119.92 g/mol. Its IUPAC name is 3-bicyclo[3.1.0]hexa-1(6),2,4-trienylboronic acid.

Molecular Properties

Compound Name3-bicyclo[3.1.0]hexa-1(6),2,4-trienylboronic acid
PubChem CID123375323
Molecular FormulaC6H5BO2
Molecular Weight119.92 g/mol
Exact Mass120.04
IUPAC Name3-bicyclo[3.1.0]hexa-1(6),2,4-trienylboronic acid
SMILESOB(O)c1cc2cc-2c1
InChIInChI=1S/C6H5BO2/c8-7(9)6-2-4-1-5(4)3-6/h1-3,8-9H
InChIKeyAUIIPVLANHUKKC-UHFFFAOYSA-N
XLogP-0.65
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.92
LogP ≤ 5-0.65
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 3-bicyclo[3.1.0]hexa-1(6),2,4-trienylboronic acid?
The IUPAC name of 3-bicyclo[3.1.0]hexa-1(6),2,4-trienylboronic acid (CID 123375323) is 3-bicyclo[3.1.0]hexa-1(6),2,4-trienylboronic acid.
What is the SMILES notation for 3-bicyclo[3.1.0]hexa-1(6),2,4-trienylboronic acid?
The canonical SMILES for 3-bicyclo[3.1.0]hexa-1(6),2,4-trienylboronic acid is OB(O)c1cc2cc-2c1.
What is the InChIKey of 3-bicyclo[3.1.0]hexa-1(6),2,4-trienylboronic acid?
The InChIKey is AUIIPVLANHUKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BO2/c8-7(9)6-2-4-1-5(4)3-6/h1-3,8-9H.
What are the key properties of 3-bicyclo[3.1.0]hexa-1(6),2,4-trienylboronic acid?
3-bicyclo[3.1.0]hexa-1(6),2,4-trienylboronic acid has a molecular weight of 119.92 g/mol, XLogP of -0.65, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bicyclo[3.1.0]hexa-1(6),2,4-trienylboronic acid is sourced from PubChem (CID 123375323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).