1,1'-biphenyl;1,3,5-triazin-2-ylboronic acid

C15H14BN3O2 — CID 161066670

IUPAC1,1'-biphenyl;1,3,5-triazin-2-ylboronic acid
SMILESOB(O)c1ncncn1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C3H4BN3O2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;8-4(9)3-6-1-5-2-7-3/h1-10H;1-2,8-9H
InChIKeyUECNDPYGOVMNJY-UHFFFAOYSA-N
MW279.11 g/mol
LogP0.90
Rot. Bonds2

About 1,1'-biphenyl;1,3,5-triazin-2-ylboronic acid

1,1'-biphenyl;1,3,5-triazin-2-ylboronic acid (PubChem CID 161066670) has the molecular formula C15H14BN3O2 and a molecular weight of 279.11 g/mol. Its IUPAC name is 1,1'-biphenyl;1,3,5-triazin-2-ylboronic acid.

Molecular Properties

Compound Name1,1'-biphenyl;1,3,5-triazin-2-ylboronic acid
PubChem CID161066670
Molecular FormulaC15H14BN3O2
Molecular Weight279.11 g/mol
Exact Mass279.12
IUPAC Name1,1'-biphenyl;1,3,5-triazin-2-ylboronic acid
SMILESOB(O)c1ncncn1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C3H4BN3O2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;8-4(9)3-6-1-5-2-7-3/h1-10H;1-2,8-9H
InChIKeyUECNDPYGOVMNJY-UHFFFAOYSA-N
XLogP0.90
TPSA79.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.11
LogP ≤ 50.90
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 1,1'-biphenyl;1,3,5-triazin-2-ylboronic acid?
The IUPAC name of 1,1'-biphenyl;1,3,5-triazin-2-ylboronic acid (CID 161066670) is 1,1'-biphenyl;1,3,5-triazin-2-ylboronic acid.
What is the SMILES notation for 1,1'-biphenyl;1,3,5-triazin-2-ylboronic acid?
The canonical SMILES for 1,1'-biphenyl;1,3,5-triazin-2-ylboronic acid is OB(O)c1ncncn1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;1,3,5-triazin-2-ylboronic acid?
The InChIKey is UECNDPYGOVMNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10.C3H4BN3O2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;8-4(9)3-6-1-5-2-7-3/h1-10H;1-2,8-9H.
What are the key properties of 1,1'-biphenyl;1,3,5-triazin-2-ylboronic acid?
1,1'-biphenyl;1,3,5-triazin-2-ylboronic acid has a molecular weight of 279.11 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;1,3,5-triazin-2-ylboronic acid is sourced from PubChem (CID 161066670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).