[2-(chloromethyl)-4-(4-cyanophenoxy)phenyl]boronic acid

C14H11BClNO3 — CID 155775187

IUPAC[2-(chloromethyl)-4-(4-cyanophenoxy)phenyl]boronic acid
SMILESN#Cc1ccc(Oc2ccc(B(O)O)c(CCl)c2)cc1
InChIInChI=1S/C14H11BClNO3/c16-8-11-7-13(5-6-14(11)15(18)19)20-12-3-1-10(9-17)2-4-12/h1-7,18-19H,8H2
InChIKeySDMVZMZQWCHYKU-UHFFFAOYSA-N
MW287.51 g/mol
LogP1.77
Rot. Bonds4

About [2-(chloromethyl)-4-(4-cyanophenoxy)phenyl]boronic acid

[2-(chloromethyl)-4-(4-cyanophenoxy)phenyl]boronic acid (PubChem CID 155775187) has the molecular formula C14H11BClNO3 and a molecular weight of 287.51 g/mol. Its IUPAC name is [2-(chloromethyl)-4-(4-cyanophenoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[2-(chloromethyl)-4-(4-cyanophenoxy)phenyl]boronic acid
PubChem CID155775187
Molecular FormulaC14H11BClNO3
Molecular Weight287.51 g/mol
Exact Mass287.05
IUPAC Name[2-(chloromethyl)-4-(4-cyanophenoxy)phenyl]boronic acid
SMILESN#Cc1ccc(Oc2ccc(B(O)O)c(CCl)c2)cc1
InChIInChI=1S/C14H11BClNO3/c16-8-11-7-13(5-6-14(11)15(18)19)20-12-3-1-10(9-17)2-4-12/h1-7,18-19H,8H2
InChIKeySDMVZMZQWCHYKU-UHFFFAOYSA-N
XLogP1.77
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.51
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(chloromethyl)-4-(4-cyanophenoxy)phenyl]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

Related Compounds

4-[3-chloro-4-(chloromethyl)phenoxy]benzonitrile
CID 114064507
[4-(4-cyanophenoxy)-2-ethenylphenyl]boronic acid
CID 158588460
[4-(4-cyanophenoxy)phenyl]boronic acid
CID 23642221
4-[3-(4-cyanophenoxy)-4-ethylphenoxy]benzonitrile
CID 19038454
4-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile
CID 165180431
4-[5-chloro-2-(hydroxymethyl)phenoxy]benzonitrile
CID 114846043
[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[2-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]pentan-2-yloxy]borinic acid
CID 90327135
bis([4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[hydroxy-[2-(hydroxymethyl)-4-(4-methylphenoxy)phenyl]boranyl]oxyboranyl]oxyborinic acid);[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid
CID 158268924
acetic acid;4-[4-bromo-3-(hydroxymethyl)phenoxy]benzonitrile
CID 175073822
4-(4-propylphenoxy)benzonitrile
CID 20986267
4-(8-methylnaphthalen-2-yl)oxybenzonitrile
CID 126674699
[2-(chloromethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;1-hydroxy-5-(4-isocyanophenoxy)-3H-2,1-benzoxaborole
CID 158117231

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)-4-(4-cyanophenoxy)phenyl]boronic acid?
The IUPAC name of [2-(chloromethyl)-4-(4-cyanophenoxy)phenyl]boronic acid (CID 155775187) is [2-(chloromethyl)-4-(4-cyanophenoxy)phenyl]boronic acid.
What is the SMILES notation for [2-(chloromethyl)-4-(4-cyanophenoxy)phenyl]boronic acid?
The canonical SMILES for [2-(chloromethyl)-4-(4-cyanophenoxy)phenyl]boronic acid is N#Cc1ccc(Oc2ccc(B(O)O)c(CCl)c2)cc1.
What is the InChIKey of [2-(chloromethyl)-4-(4-cyanophenoxy)phenyl]boronic acid?
The InChIKey is SDMVZMZQWCHYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BClNO3/c16-8-11-7-13(5-6-14(11)15(18)19)20-12-3-1-10(9-17)2-4-12/h1-7,18-19H,8H2.
What are the key properties of [2-(chloromethyl)-4-(4-cyanophenoxy)phenyl]boronic acid?
[2-(chloromethyl)-4-(4-cyanophenoxy)phenyl]boronic acid has a molecular weight of 287.51 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)-4-(4-cyanophenoxy)phenyl]boronic acid is sourced from PubChem (CID 155775187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).