2-bromo-3-methylpyridine;(3-methyl-2-pyridinyl)boronic acid

C12H14BBrN2O2 — CID 87301081

IUPAC2-bromo-3-methylpyridine;(3-methyl-2-pyridinyl)boronic acid
SMILESCc1cccnc1B(O)O.Cc1cccnc1Br
InChIInChI=1S/C6H8BNO2.C6H6BrN/c1-5-3-2-4-8-6(5)7(9)10;1-5-3-2-4-8-6(5)7/h2-4,9-10H,1H3;2-4H,1H3
InChIKeyUQJIVFDGDUHOOH-UHFFFAOYSA-N
MW308.97 g/mol
LogP1.22
Rot. Bonds1

About 2-bromo-3-methylpyridine;(3-methyl-2-pyridinyl)boronic acid

2-bromo-3-methylpyridine;(3-methyl-2-pyridinyl)boronic acid (PubChem CID 87301081) has the molecular formula C12H14BBrN2O2 and a molecular weight of 308.97 g/mol. Its IUPAC name is 2-bromo-3-methylpyridine;(3-methyl-2-pyridinyl)boronic acid.

Molecular Properties

Compound Name2-bromo-3-methylpyridine;(3-methyl-2-pyridinyl)boronic acid
PubChem CID87301081
Molecular FormulaC12H14BBrN2O2
Molecular Weight308.97 g/mol
Exact Mass308.03
IUPAC Name2-bromo-3-methylpyridine;(3-methyl-2-pyridinyl)boronic acid
SMILESCc1cccnc1B(O)O.Cc1cccnc1Br
InChIInChI=1S/C6H8BNO2.C6H6BrN/c1-5-3-2-4-8-6(5)7(9)10;1-5-3-2-4-8-6(5)7/h2-4,9-10H,1H3;2-4H,1H3
InChIKeyUQJIVFDGDUHOOH-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-3-methylpyridine;(3-methyl-2-pyridinyl)boronic acid?
The IUPAC name of 2-bromo-3-methylpyridine;(3-methyl-2-pyridinyl)boronic acid (CID 87301081) is 2-bromo-3-methylpyridine;(3-methyl-2-pyridinyl)boronic acid.
What is the SMILES notation for 2-bromo-3-methylpyridine;(3-methyl-2-pyridinyl)boronic acid?
The canonical SMILES for 2-bromo-3-methylpyridine;(3-methyl-2-pyridinyl)boronic acid is Cc1cccnc1B(O)O.Cc1cccnc1Br.
What is the InChIKey of 2-bromo-3-methylpyridine;(3-methyl-2-pyridinyl)boronic acid?
The InChIKey is UQJIVFDGDUHOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BNO2.C6H6BrN/c1-5-3-2-4-8-6(5)7(9)10;1-5-3-2-4-8-6(5)7/h2-4,9-10H,1H3;2-4H,1H3.
What are the key properties of 2-bromo-3-methylpyridine;(3-methyl-2-pyridinyl)boronic acid?
2-bromo-3-methylpyridine;(3-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-3-methylpyridine;(3-methyl-2-pyridinyl)boronic acid is sourced from PubChem (CID 87301081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).