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

C14H12BNO2 — CID 163815966

IUPAC[4-[4-(cyanomethyl)phenyl]phenyl]boronic acid
SMILESN#CCc1ccc(-c2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C14H12BNO2/c16-10-9-11-1-3-12(4-2-11)13-5-7-14(8-6-13)15(17)18/h1-8,17-18H,9H2
InChIKeyNRJBOWSRTXSRIH-UHFFFAOYSA-N
MW237.07 g/mol
LogP1.10
Rot. Bonds3

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

[4-[4-(cyanomethyl)phenyl]phenyl]boronic acid (PubChem CID 163815966) has the molecular formula C14H12BNO2 and a molecular weight of 237.07 g/mol. Its IUPAC name is [4-[4-(cyanomethyl)phenyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[4-(cyanomethyl)phenyl]phenyl]boronic acid
PubChem CID163815966
Molecular FormulaC14H12BNO2
Molecular Weight237.07 g/mol
Exact Mass237.10
IUPAC Name[4-[4-(cyanomethyl)phenyl]phenyl]boronic acid
SMILESN#CCc1ccc(-c2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C14H12BNO2/c16-10-9-11-1-3-12(4-2-11)13-5-7-14(8-6-13)15(17)18/h1-8,17-18H,9H2
InChIKeyNRJBOWSRTXSRIH-UHFFFAOYSA-N
XLogP1.10
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.07
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-hydroxyphenyl)phenyl]acetonitrile
CID 70503245
2-[4-[4-(2-hydroxypropyl)phenyl]phenyl]acetonitrile
CID 69279431
2-(4-hydroxyphenyl)acetonitrile
CID 26548
2-[4-(4-propan-2-ylphenyl)phenyl]acetonitrile
CID 82083442
2-[4-(2-hydroxyethyl)phenyl]acetonitrile
CID 22337092
[2-chloro-4-(cyanomethyl)phenyl]boronic acid
CID 75485751
ethane;2-(4-ethylphenyl)acetonitrile
CID 143828452
3-[4-(cyanomethyl)phenyl]propanenitrile
CID 55267944
2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile
CID 170886404
[4-[(4-(15N)cyanopyridin-1-ium-1-yl)methyl]phenyl]boronic acid
CID 166045634
diiodovanadium;2-(4-phenylphenyl)acetic acid;2-(4-phenylphenyl)acetonitrile;vanadium
CID 157274616
N-[4-(cyanomethyl)phenyl]-2-(4-phenylphenyl)acetamide
CID 26374350

Frequently Asked Questions

What is the IUPAC name of [4-[4-(cyanomethyl)phenyl]phenyl]boronic acid?
The IUPAC name of [4-[4-(cyanomethyl)phenyl]phenyl]boronic acid (CID 163815966) is [4-[4-(cyanomethyl)phenyl]phenyl]boronic acid.
What is the SMILES notation for [4-[4-(cyanomethyl)phenyl]phenyl]boronic acid?
The canonical SMILES for [4-[4-(cyanomethyl)phenyl]phenyl]boronic acid is N#CCc1ccc(-c2ccc(B(O)O)cc2)cc1.
What is the InChIKey of [4-[4-(cyanomethyl)phenyl]phenyl]boronic acid?
The InChIKey is NRJBOWSRTXSRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BNO2/c16-10-9-11-1-3-12(4-2-11)13-5-7-14(8-6-13)15(17)18/h1-8,17-18H,9H2.
What are the key properties of [4-[4-(cyanomethyl)phenyl]phenyl]boronic acid?
[4-[4-(cyanomethyl)phenyl]phenyl]boronic acid has a molecular weight of 237.07 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(cyanomethyl)phenyl]phenyl]boronic acid is sourced from PubChem (CID 163815966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).