[2-[(2-cyanophenyl)methoxy]phenyl]boronic acid

C14H12BNO3 — CID 43145286

IUPAC[2-[(2-cyanophenyl)methoxy]phenyl]boronic acid
SMILESN#Cc1ccccc1COc1ccccc1B(O)O
InChIInChI=1S/C14H12BNO3/c16-9-11-5-1-2-6-12(11)10-19-14-8-4-3-7-13(14)15(17)18/h1-8,17-18H,10H2
InChIKeyKMFCIPQMUBUQLW-UHFFFAOYSA-N
MW253.07 g/mol
LogP0.82
Rot. Bonds4

About [2-[(2-cyanophenyl)methoxy]phenyl]boronic acid

[2-[(2-cyanophenyl)methoxy]phenyl]boronic acid (PubChem CID 43145286) has the molecular formula C14H12BNO3 and a molecular weight of 253.07 g/mol. Its IUPAC name is [2-[(2-cyanophenyl)methoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[(2-cyanophenyl)methoxy]phenyl]boronic acid
PubChem CID43145286
Molecular FormulaC14H12BNO3
Molecular Weight253.07 g/mol
Exact Mass253.09
IUPAC Name[2-[(2-cyanophenyl)methoxy]phenyl]boronic acid
SMILESN#Cc1ccccc1COc1ccccc1B(O)O
InChIInChI=1S/C14H12BNO3/c16-9-11-5-1-2-6-12(11)10-19-14-8-4-3-7-13(14)15(17)18/h1-8,17-18H,10H2
InChIKeyKMFCIPQMUBUQLW-UHFFFAOYSA-N
XLogP0.82
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.07
LogP ≤ 50.82
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

2-[(2-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688243
[2-[(2-fluorophenyl)methoxy]phenyl]boronic acid
CID 43327857
[2-[(3-cyano-4-fluorophenyl)methoxy]phenyl]boronic acid
CID 107882689
(2-cyanophenyl)boronic acid;ethanol
CID 160719925
2-[(2-butan-2-ylphenoxy)methyl]benzonitrile
CID 43080642
[2-[(3-cyano-2-fluorophenyl)methoxy]-5-methylphenyl]boronic acid
CID 107118706
2-[[2-[2-(2-methylphenyl)ethynyl]phenyl]methoxy]benzonitrile
CID 122386147
2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]benzonitrile
CID 18695678
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415751
2-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile
CID 156594432
2-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile
CID 47214179
2-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxymethyl]benzonitrile
CID 79158871

Frequently Asked Questions

What is the IUPAC name of [2-[(2-cyanophenyl)methoxy]phenyl]boronic acid?
The IUPAC name of [2-[(2-cyanophenyl)methoxy]phenyl]boronic acid (CID 43145286) is [2-[(2-cyanophenyl)methoxy]phenyl]boronic acid.
What is the SMILES notation for [2-[(2-cyanophenyl)methoxy]phenyl]boronic acid?
The canonical SMILES for [2-[(2-cyanophenyl)methoxy]phenyl]boronic acid is N#Cc1ccccc1COc1ccccc1B(O)O.
What is the InChIKey of [2-[(2-cyanophenyl)methoxy]phenyl]boronic acid?
The InChIKey is KMFCIPQMUBUQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BNO3/c16-9-11-5-1-2-6-12(11)10-19-14-8-4-3-7-13(14)15(17)18/h1-8,17-18H,10H2.
What are the key properties of [2-[(2-cyanophenyl)methoxy]phenyl]boronic acid?
[2-[(2-cyanophenyl)methoxy]phenyl]boronic acid has a molecular weight of 253.07 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-cyanophenyl)methoxy]phenyl]boronic acid is sourced from PubChem (CID 43145286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).