(3-cyanophenoxy)boronic acid

C7H6BNO3 — CID 18424477

IUPAC(3-cyanophenoxy)boronic acid
SMILESN#Cc1cccc(OB(O)O)c1
InChIInChI=1S/C7H6BNO3/c9-5-6-2-1-3-7(4-6)12-8(10)11/h1-4,10-11H
InChIKeyXUPPFPAAYGASPH-UHFFFAOYSA-N
MW162.94 g/mol
LogP-0.09
Rot. Bonds2

About (3-cyanophenoxy)boronic acid

(3-cyanophenoxy)boronic acid (PubChem CID 18424477) has the molecular formula C7H6BNO3 and a molecular weight of 162.94 g/mol. Its IUPAC name is (3-cyanophenoxy)boronic acid.

Molecular Properties

Compound Name(3-cyanophenoxy)boronic acid
PubChem CID18424477
Molecular FormulaC7H6BNO3
Molecular Weight162.94 g/mol
Exact Mass163.04
IUPAC Name(3-cyanophenoxy)boronic acid
SMILESN#Cc1cccc(OB(O)O)c1
InChIInChI=1S/C7H6BNO3/c9-5-6-2-1-3-7(4-6)12-8(10)11/h1-4,10-11H
InChIKeyXUPPFPAAYGASPH-UHFFFAOYSA-N
XLogP-0.09
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.94
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3-cyanophenoxy)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenoxy)boronic acid?
The IUPAC name of (3-cyanophenoxy)boronic acid (CID 18424477) is (3-cyanophenoxy)boronic acid.
What is the SMILES notation for (3-cyanophenoxy)boronic acid?
The canonical SMILES for (3-cyanophenoxy)boronic acid is N#Cc1cccc(OB(O)O)c1.
What is the InChIKey of (3-cyanophenoxy)boronic acid?
The InChIKey is XUPPFPAAYGASPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BNO3/c9-5-6-2-1-3-7(4-6)12-8(10)11/h1-4,10-11H.
What are the key properties of (3-cyanophenoxy)boronic acid?
(3-cyanophenoxy)boronic acid has a molecular weight of 162.94 g/mol, XLogP of -0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenoxy)boronic acid is sourced from PubChem (CID 18424477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).