(2-propan-2-yl-3-pyridinyl)boronic acid

C8H12BNO2 — CID 124704760

IUPAC(2-propan-2-yl-3-pyridinyl)boronic acid
SMILESCC(C)c1ncccc1B(O)O
InChIInChI=1S/C8H12BNO2/c1-6(2)8-7(9(11)12)4-3-5-10-8/h3-6,11-12H,1-2H3
InChIKeyNTIQWZOAJQCVQO-UHFFFAOYSA-N
MW165.00 g/mol
LogP-0.12
Rot. Bonds2

About (2-propan-2-yl-3-pyridinyl)boronic acid

(2-propan-2-yl-3-pyridinyl)boronic acid (PubChem CID 124704760) has the molecular formula C8H12BNO2 and a molecular weight of 165.00 g/mol. Its IUPAC name is (2-propan-2-yl-3-pyridinyl)boronic acid.

Molecular Properties

Compound Name(2-propan-2-yl-3-pyridinyl)boronic acid
PubChem CID124704760
Molecular FormulaC8H12BNO2
Molecular Weight165.00 g/mol
Exact Mass165.10
IUPAC Name(2-propan-2-yl-3-pyridinyl)boronic acid
SMILESCC(C)c1ncccc1B(O)O
InChIInChI=1S/C8H12BNO2/c1-6(2)8-7(9(11)12)4-3-5-10-8/h3-6,11-12H,1-2H3
InChIKeyNTIQWZOAJQCVQO-UHFFFAOYSA-N
XLogP-0.12
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.00
LogP ≤ 5-0.12
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 (2-propan-2-yl-3-pyridinyl)boronic acid?
The IUPAC name of (2-propan-2-yl-3-pyridinyl)boronic acid (CID 124704760) is (2-propan-2-yl-3-pyridinyl)boronic acid.
What is the SMILES notation for (2-propan-2-yl-3-pyridinyl)boronic acid?
The canonical SMILES for (2-propan-2-yl-3-pyridinyl)boronic acid is CC(C)c1ncccc1B(O)O.
What is the InChIKey of (2-propan-2-yl-3-pyridinyl)boronic acid?
The InChIKey is NTIQWZOAJQCVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BNO2/c1-6(2)8-7(9(11)12)4-3-5-10-8/h3-6,11-12H,1-2H3.
What are the key properties of (2-propan-2-yl-3-pyridinyl)boronic acid?
(2-propan-2-yl-3-pyridinyl)boronic acid has a molecular weight of 165.00 g/mol, XLogP of -0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-yl-3-pyridinyl)boronic acid is sourced from PubChem (CID 124704760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).