2H-benzotriazol-4-ylboronic acid

C6H6BN3O2 — CID 119085064

IUPAC2H-benzotriazol-4-ylboronic acid
SMILESOB(O)c1cccc2n[nH]nc12
InChIInChI=1S/C6H6BN3O2/c11-7(12)4-2-1-3-5-6(4)9-10-8-5/h1-3,11-12H,(H,8,9,10)
InChIKeyCFRYIIBRKRLMDX-UHFFFAOYSA-N
MW162.94 g/mol
LogP-1.36
Rot. Bonds1

About 2H-benzotriazol-4-ylboronic acid

2H-benzotriazol-4-ylboronic acid (PubChem CID 119085064) has the molecular formula C6H6BN3O2 and a molecular weight of 162.94 g/mol. Its IUPAC name is 2H-benzotriazol-4-ylboronic acid.

Molecular Properties

Compound Name2H-benzotriazol-4-ylboronic acid
PubChem CID119085064
Molecular FormulaC6H6BN3O2
Molecular Weight162.94 g/mol
Exact Mass163.06
IUPAC Name2H-benzotriazol-4-ylboronic acid
SMILESOB(O)c1cccc2n[nH]nc12
InChIInChI=1S/C6H6BN3O2/c11-7(12)4-2-1-3-5-6(4)9-10-8-5/h1-3,11-12H,(H,8,9,10)
InChIKeyCFRYIIBRKRLMDX-UHFFFAOYSA-N
XLogP-1.36
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.94
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
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 2H-benzotriazol-4-ylboronic acid?
The IUPAC name of 2H-benzotriazol-4-ylboronic acid (CID 119085064) is 2H-benzotriazol-4-ylboronic acid.
What is the SMILES notation for 2H-benzotriazol-4-ylboronic acid?
The canonical SMILES for 2H-benzotriazol-4-ylboronic acid is OB(O)c1cccc2n[nH]nc12.
What is the InChIKey of 2H-benzotriazol-4-ylboronic acid?
The InChIKey is CFRYIIBRKRLMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BN3O2/c11-7(12)4-2-1-3-5-6(4)9-10-8-5/h1-3,11-12H,(H,8,9,10).
What are the key properties of 2H-benzotriazol-4-ylboronic acid?
2H-benzotriazol-4-ylboronic acid has a molecular weight of 162.94 g/mol, XLogP of -1.36, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-4-ylboronic acid is sourced from PubChem (CID 119085064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).