2,1,3-benzoxadiazol-4-ylboronic acid

C6H5BN2O3 — CID 21186805

IUPAC2,1,3-benzoxadiazol-4-ylboronic acid
SMILESOB(O)c1cccc2nonc12
InChIInChI=1S/C6H5BN2O3/c10-7(11)4-2-1-3-5-6(4)9-12-8-5/h1-3,10-11H
InChIKeyYLDPFKCZAMVFDF-UHFFFAOYSA-N
MW163.93 g/mol
LogP-1.10
Rot. Bonds1

About 2,1,3-benzoxadiazol-4-ylboronic acid

2,1,3-benzoxadiazol-4-ylboronic acid (PubChem CID 21186805) has the molecular formula C6H5BN2O3 and a molecular weight of 163.93 g/mol. Its IUPAC name is 2,1,3-benzoxadiazol-4-ylboronic acid.

Molecular Properties

Compound Name2,1,3-benzoxadiazol-4-ylboronic acid
PubChem CID21186805
Molecular FormulaC6H5BN2O3
Molecular Weight163.93 g/mol
Exact Mass164.04
IUPAC Name2,1,3-benzoxadiazol-4-ylboronic acid
SMILESOB(O)c1cccc2nonc12
InChIInChI=1S/C6H5BN2O3/c10-7(11)4-2-1-3-5-6(4)9-12-8-5/h1-3,10-11H
InChIKeyYLDPFKCZAMVFDF-UHFFFAOYSA-N
XLogP-1.10
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.93
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2,1,3-benzoxadiazol-4-ylboronic acid?
The IUPAC name of 2,1,3-benzoxadiazol-4-ylboronic acid (CID 21186805) is 2,1,3-benzoxadiazol-4-ylboronic acid.
What is the SMILES notation for 2,1,3-benzoxadiazol-4-ylboronic acid?
The canonical SMILES for 2,1,3-benzoxadiazol-4-ylboronic acid is OB(O)c1cccc2nonc12.
What is the InChIKey of 2,1,3-benzoxadiazol-4-ylboronic acid?
The InChIKey is YLDPFKCZAMVFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BN2O3/c10-7(11)4-2-1-3-5-6(4)9-12-8-5/h1-3,10-11H.
What are the key properties of 2,1,3-benzoxadiazol-4-ylboronic acid?
2,1,3-benzoxadiazol-4-ylboronic acid has a molecular weight of 163.93 g/mol, XLogP of -1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzoxadiazol-4-ylboronic acid is sourced from PubChem (CID 21186805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).