[4-(cyanomethyl)-3-pyridinyl]boronic acid

C7H7BN2O2 — CID 140921180

IUPAC[4-(cyanomethyl)-3-pyridinyl]boronic acid
SMILESN#CCc1ccncc1B(O)O
InChIInChI=1S/C7H7BN2O2/c9-3-1-6-2-4-10-5-7(6)8(11)12/h2,4-5,11-12H,1H2
InChIKeyZPKYRNDLUIQTIV-UHFFFAOYSA-N
MW161.96 g/mol
LogP-1.17
Rot. Bonds2

About [4-(cyanomethyl)-3-pyridinyl]boronic acid

[4-(cyanomethyl)-3-pyridinyl]boronic acid (PubChem CID 140921180) has the molecular formula C7H7BN2O2 and a molecular weight of 161.96 g/mol. Its IUPAC name is [4-(cyanomethyl)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[4-(cyanomethyl)-3-pyridinyl]boronic acid
PubChem CID140921180
Molecular FormulaC7H7BN2O2
Molecular Weight161.96 g/mol
Exact Mass162.06
IUPAC Name[4-(cyanomethyl)-3-pyridinyl]boronic acid
SMILESN#CCc1ccncc1B(O)O
InChIInChI=1S/C7H7BN2O2/c9-3-1-6-2-4-10-5-7(6)8(11)12/h2,4-5,11-12H,1H2
InChIKeyZPKYRNDLUIQTIV-UHFFFAOYSA-N
XLogP-1.17
TPSA77.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.96
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(cyanomethyl)-3-pyridinyl]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

Frequently Asked Questions

What is the IUPAC name of [4-(cyanomethyl)-3-pyridinyl]boronic acid?
The IUPAC name of [4-(cyanomethyl)-3-pyridinyl]boronic acid (CID 140921180) is [4-(cyanomethyl)-3-pyridinyl]boronic acid.
What is the SMILES notation for [4-(cyanomethyl)-3-pyridinyl]boronic acid?
The canonical SMILES for [4-(cyanomethyl)-3-pyridinyl]boronic acid is N#CCc1ccncc1B(O)O.
What is the InChIKey of [4-(cyanomethyl)-3-pyridinyl]boronic acid?
The InChIKey is ZPKYRNDLUIQTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BN2O2/c9-3-1-6-2-4-10-5-7(6)8(11)12/h2,4-5,11-12H,1H2.
What are the key properties of [4-(cyanomethyl)-3-pyridinyl]boronic acid?
[4-(cyanomethyl)-3-pyridinyl]boronic acid has a molecular weight of 161.96 g/mol, XLogP of -1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyanomethyl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 140921180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).