2-bromo-5-methylpyridine;(5-methyl-2-pyridinyl)boronic acid

C12H14BBrN2O2 — CID 87300892

IUPAC2-bromo-5-methylpyridine;(5-methyl-2-pyridinyl)boronic acid
SMILESCc1ccc(B(O)O)nc1.Cc1ccc(Br)nc1
InChIInChI=1S/C6H8BNO2.C6H6BrN/c1-5-2-3-6(7(9)10)8-4-5;1-5-2-3-6(7)8-4-5/h2-4,9-10H,1H3;2-4H,1H3
InChIKeyXSMBLENSGJJCHX-UHFFFAOYSA-N
MW308.97 g/mol
LogP1.22
Rot. Bonds1

About 2-bromo-5-methylpyridine;(5-methyl-2-pyridinyl)boronic acid

2-bromo-5-methylpyridine;(5-methyl-2-pyridinyl)boronic acid (PubChem CID 87300892) has the molecular formula C12H14BBrN2O2 and a molecular weight of 308.97 g/mol. Its IUPAC name is 2-bromo-5-methylpyridine;(5-methyl-2-pyridinyl)boronic acid.

Molecular Properties

Compound Name2-bromo-5-methylpyridine;(5-methyl-2-pyridinyl)boronic acid
PubChem CID87300892
Molecular FormulaC12H14BBrN2O2
Molecular Weight308.97 g/mol
Exact Mass308.03
IUPAC Name2-bromo-5-methylpyridine;(5-methyl-2-pyridinyl)boronic acid
SMILESCc1ccc(B(O)O)nc1.Cc1ccc(Br)nc1
InChIInChI=1S/C6H8BNO2.C6H6BrN/c1-5-2-3-6(7(9)10)8-4-5;1-5-2-3-6(7)8-4-5/h2-4,9-10H,1H3;2-4H,1H3
InChIKeyXSMBLENSGJJCHX-UHFFFAOYSA-N
XLogP1.22
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.97
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methylpyridine;(5-methyl-2-pyridinyl)boronic acid?
The IUPAC name of 2-bromo-5-methylpyridine;(5-methyl-2-pyridinyl)boronic acid (CID 87300892) is 2-bromo-5-methylpyridine;(5-methyl-2-pyridinyl)boronic acid.
What is the SMILES notation for 2-bromo-5-methylpyridine;(5-methyl-2-pyridinyl)boronic acid?
The canonical SMILES for 2-bromo-5-methylpyridine;(5-methyl-2-pyridinyl)boronic acid is Cc1ccc(B(O)O)nc1.Cc1ccc(Br)nc1.
What is the InChIKey of 2-bromo-5-methylpyridine;(5-methyl-2-pyridinyl)boronic acid?
The InChIKey is XSMBLENSGJJCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BNO2.C6H6BrN/c1-5-2-3-6(7(9)10)8-4-5;1-5-2-3-6(7)8-4-5/h2-4,9-10H,1H3;2-4H,1H3.
What are the key properties of 2-bromo-5-methylpyridine;(5-methyl-2-pyridinyl)boronic acid?
2-bromo-5-methylpyridine;(5-methyl-2-pyridinyl)boronic acid has a molecular weight of 308.97 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methylpyridine;(5-methyl-2-pyridinyl)boronic acid is sourced from PubChem (CID 87300892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).