[2-(cyanomethyl)-3-hydroxyphenyl]boronic acid

C8H8BNO3 — CID 68542608

IUPAC[2-(cyanomethyl)-3-hydroxyphenyl]boronic acid
SMILESN#CCc1c(O)cccc1B(O)O
InChIInChI=1S/C8H8BNO3/c10-5-4-6-7(9(12)13)2-1-3-8(6)11/h1-3,11-13H,4H2
InChIKeyYEIZOJSTZFOUAX-UHFFFAOYSA-N
MW176.97 g/mol
LogP-0.86
Rot. Bonds2

About [2-(cyanomethyl)-3-hydroxyphenyl]boronic acid

[2-(cyanomethyl)-3-hydroxyphenyl]boronic acid (PubChem CID 68542608) has the molecular formula C8H8BNO3 and a molecular weight of 176.97 g/mol. Its IUPAC name is [2-(cyanomethyl)-3-hydroxyphenyl]boronic acid.

Molecular Properties

Compound Name[2-(cyanomethyl)-3-hydroxyphenyl]boronic acid
PubChem CID68542608
Molecular FormulaC8H8BNO3
Molecular Weight176.97 g/mol
Exact Mass177.06
IUPAC Name[2-(cyanomethyl)-3-hydroxyphenyl]boronic acid
SMILESN#CCc1c(O)cccc1B(O)O
InChIInChI=1S/C8H8BNO3/c10-5-4-6-7(9(12)13)2-1-3-8(6)11/h1-3,11-13H,4H2
InChIKeyYEIZOJSTZFOUAX-UHFFFAOYSA-N
XLogP-0.86
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.97
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(cyanomethyl)-3-hydroxyphenyl]boronic acid?
The IUPAC name of [2-(cyanomethyl)-3-hydroxyphenyl]boronic acid (CID 68542608) is [2-(cyanomethyl)-3-hydroxyphenyl]boronic acid.
What is the SMILES notation for [2-(cyanomethyl)-3-hydroxyphenyl]boronic acid?
The canonical SMILES for [2-(cyanomethyl)-3-hydroxyphenyl]boronic acid is N#CCc1c(O)cccc1B(O)O.
What is the InChIKey of [2-(cyanomethyl)-3-hydroxyphenyl]boronic acid?
The InChIKey is YEIZOJSTZFOUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BNO3/c10-5-4-6-7(9(12)13)2-1-3-8(6)11/h1-3,11-13H,4H2.
What are the key properties of [2-(cyanomethyl)-3-hydroxyphenyl]boronic acid?
[2-(cyanomethyl)-3-hydroxyphenyl]boronic acid has a molecular weight of 176.97 g/mol, XLogP of -0.86, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyanomethyl)-3-hydroxyphenyl]boronic acid is sourced from PubChem (CID 68542608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).