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

C13H10BNO3 — CID 23642221

IUPAC[4-(4-cyanophenoxy)phenyl]boronic acid
SMILESN#Cc1ccc(Oc2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C13H10BNO3/c15-9-10-1-5-12(6-2-10)18-13-7-3-11(4-8-13)14(16)17/h1-8,16-17H
InChIKeyWVDBMCNGKCSQFN-UHFFFAOYSA-N
MW239.04 g/mol
LogP1.03
Rot. Bonds3

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

[4-(4-cyanophenoxy)phenyl]boronic acid (PubChem CID 23642221) has the molecular formula C13H10BNO3 and a molecular weight of 239.04 g/mol. Its IUPAC name is [4-(4-cyanophenoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(4-cyanophenoxy)phenyl]boronic acid
PubChem CID23642221
Molecular FormulaC13H10BNO3
Molecular Weight239.04 g/mol
Exact Mass239.08
IUPAC Name[4-(4-cyanophenoxy)phenyl]boronic acid
SMILESN#Cc1ccc(Oc2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C13H10BNO3/c15-9-10-1-5-12(6-2-10)18-13-7-3-11(4-8-13)14(16)17/h1-8,16-17H
InChIKeyWVDBMCNGKCSQFN-UHFFFAOYSA-N
XLogP1.03
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.04
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-cyanophenoxy)-2-ethenylphenyl]boronic acid
CID 158588460
[2-(chloromethyl)-4-(4-cyanophenoxy)phenyl]boronic acid
CID 155775187
argon;4-(4-chlorophenoxy)benzonitrile
CID 158538207
[4-[4-(1,2,2-tricyanoethenylamino)phenoxy]phenyl]boronic acid
CID 168607521
[4-[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]phenyl]boronic acid
CID 142751458
4-[4-(methylamino)phenoxy]benzonitrile
CID 15622757
(4-cyanophenyl)boronic acid;4-(4-hydroxy-3-methoxyphenyl)benzonitrile
CID 159439294
azane;benzene-1,4-dicarbonitrile
CID 174336566
[4-[(4-(15N)cyanopyridin-1-ium-1-yl)methyl]phenyl]boronic acid
CID 166045634
4-(4-propanoylphenoxy)benzonitrile
CID 103604232
4-(4-ethanimidoylphenoxy)benzonitrile
CID 167189473
4-(4-benzylphenoxy)benzonitrile
CID 134587761

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenoxy)phenyl]boronic acid?
The IUPAC name of [4-(4-cyanophenoxy)phenyl]boronic acid (CID 23642221) is [4-(4-cyanophenoxy)phenyl]boronic acid.
What is the SMILES notation for [4-(4-cyanophenoxy)phenyl]boronic acid?
The canonical SMILES for [4-(4-cyanophenoxy)phenyl]boronic acid is N#Cc1ccc(Oc2ccc(B(O)O)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenoxy)phenyl]boronic acid?
The InChIKey is WVDBMCNGKCSQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BNO3/c15-9-10-1-5-12(6-2-10)18-13-7-3-11(4-8-13)14(16)17/h1-8,16-17H.
What are the key properties of [4-(4-cyanophenoxy)phenyl]boronic acid?
[4-(4-cyanophenoxy)phenyl]boronic acid has a molecular weight of 239.04 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenoxy)phenyl]boronic acid is sourced from PubChem (CID 23642221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).