(4-methyl-6-propyl-3-pyridinyl)boronic acid

C9H14BNO2 — CID 171555372

IUPAC(4-methyl-6-propyl-3-pyridinyl)boronic acid
SMILESCCCc1cc(C)c(B(O)O)cn1
InChIInChI=1S/C9H14BNO2/c1-3-4-8-5-7(2)9(6-11-8)10(12)13/h5-6,12-13H,3-4H2,1-2H3
InChIKeyRRLIRGDJULXVES-UHFFFAOYSA-N
MW179.03 g/mol
LogP0.02
Rot. Bonds3

About (4-methyl-6-propyl-3-pyridinyl)boronic acid

(4-methyl-6-propyl-3-pyridinyl)boronic acid (PubChem CID 171555372) has the molecular formula C9H14BNO2 and a molecular weight of 179.03 g/mol. Its IUPAC name is (4-methyl-6-propyl-3-pyridinyl)boronic acid.

Molecular Properties

Compound Name(4-methyl-6-propyl-3-pyridinyl)boronic acid
PubChem CID171555372
Molecular FormulaC9H14BNO2
Molecular Weight179.03 g/mol
Exact Mass179.11
IUPAC Name(4-methyl-6-propyl-3-pyridinyl)boronic acid
SMILESCCCc1cc(C)c(B(O)O)cn1
InChIInChI=1S/C9H14BNO2/c1-3-4-8-5-7(2)9(6-11-8)10(12)13/h5-6,12-13H,3-4H2,1-2H3
InChIKeyRRLIRGDJULXVES-UHFFFAOYSA-N
XLogP0.02
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.03
LogP ≤ 50.02
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-methyl-6-propyl-3-pyridinyl)boronic acid?
The IUPAC name of (4-methyl-6-propyl-3-pyridinyl)boronic acid (CID 171555372) is (4-methyl-6-propyl-3-pyridinyl)boronic acid.
What is the SMILES notation for (4-methyl-6-propyl-3-pyridinyl)boronic acid?
The canonical SMILES for (4-methyl-6-propyl-3-pyridinyl)boronic acid is CCCc1cc(C)c(B(O)O)cn1.
What is the InChIKey of (4-methyl-6-propyl-3-pyridinyl)boronic acid?
The InChIKey is RRLIRGDJULXVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BNO2/c1-3-4-8-5-7(2)9(6-11-8)10(12)13/h5-6,12-13H,3-4H2,1-2H3.
What are the key properties of (4-methyl-6-propyl-3-pyridinyl)boronic acid?
(4-methyl-6-propyl-3-pyridinyl)boronic acid has a molecular weight of 179.03 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-6-propyl-3-pyridinyl)boronic acid is sourced from PubChem (CID 171555372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).