[4-(2-methylphenyl)-3-pyridinyl]boronic acid

C12H12BNO2 — CID 156775020

IUPAC[4-(2-methylphenyl)-3-pyridinyl]boronic acid
SMILESCc1ccccc1-c1ccncc1B(O)O
InChIInChI=1S/C12H12BNO2/c1-9-4-2-3-5-10(9)11-6-7-14-8-12(11)13(15)16/h2-8,15-16H,1H3
InChIKeyCAYKBHRRCARFQK-UHFFFAOYSA-N
MW213.05 g/mol
LogP0.74
Rot. Bonds2

About [4-(2-methylphenyl)-3-pyridinyl]boronic acid

[4-(2-methylphenyl)-3-pyridinyl]boronic acid (PubChem CID 156775020) has the molecular formula C12H12BNO2 and a molecular weight of 213.05 g/mol. Its IUPAC name is [4-(2-methylphenyl)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[4-(2-methylphenyl)-3-pyridinyl]boronic acid
PubChem CID156775020
Molecular FormulaC12H12BNO2
Molecular Weight213.05 g/mol
Exact Mass213.10
IUPAC Name[4-(2-methylphenyl)-3-pyridinyl]boronic acid
SMILESCc1ccccc1-c1ccncc1B(O)O
InChIInChI=1S/C12H12BNO2/c1-9-4-2-3-5-10(9)11-6-7-14-8-12(11)13(15)16/h2-8,15-16H,1H3
InChIKeyCAYKBHRRCARFQK-UHFFFAOYSA-N
XLogP0.74
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.05
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [4-(2-methylphenyl)-3-pyridinyl]boronic acid?
The IUPAC name of [4-(2-methylphenyl)-3-pyridinyl]boronic acid (CID 156775020) is [4-(2-methylphenyl)-3-pyridinyl]boronic acid.
What is the SMILES notation for [4-(2-methylphenyl)-3-pyridinyl]boronic acid?
The canonical SMILES for [4-(2-methylphenyl)-3-pyridinyl]boronic acid is Cc1ccccc1-c1ccncc1B(O)O.
What is the InChIKey of [4-(2-methylphenyl)-3-pyridinyl]boronic acid?
The InChIKey is CAYKBHRRCARFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BNO2/c1-9-4-2-3-5-10(9)11-6-7-14-8-12(11)13(15)16/h2-8,15-16H,1H3.
What are the key properties of [4-(2-methylphenyl)-3-pyridinyl]boronic acid?
[4-(2-methylphenyl)-3-pyridinyl]boronic acid has a molecular weight of 213.05 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylphenyl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 156775020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).