3,6-dibromo-4-methylpyridine-2-carboxylic acid

C7H5Br2NO2 — CID 104546717

IUPAC3,6-dibromo-4-methylpyridine-2-carboxylic acid
SMILESCc1cc(Br)nc(C(=O)O)c1Br
InChIInChI=1S/C7H5Br2NO2/c1-3-2-4(8)10-6(5(3)9)7(11)12/h2H,1H3,(H,11,12)
InChIKeyOSXOBNUQADVUNQ-UHFFFAOYSA-N
MW294.93 g/mol
LogP2.61
Rot. Bonds1

About 3,6-dibromo-4-methylpyridine-2-carboxylic acid

3,6-dibromo-4-methylpyridine-2-carboxylic acid (PubChem CID 104546717) has the molecular formula C7H5Br2NO2 and a molecular weight of 294.93 g/mol. Its IUPAC name is 3,6-dibromo-4-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name3,6-dibromo-4-methylpyridine-2-carboxylic acid
PubChem CID104546717
Molecular FormulaC7H5Br2NO2
Molecular Weight294.93 g/mol
Exact Mass292.87
IUPAC Name3,6-dibromo-4-methylpyridine-2-carboxylic acid
SMILESCc1cc(Br)nc(C(=O)O)c1Br
InChIInChI=1S/C7H5Br2NO2/c1-3-2-4(8)10-6(5(3)9)7(11)12/h2H,1H3,(H,11,12)
InChIKeyOSXOBNUQADVUNQ-UHFFFAOYSA-N
XLogP2.61
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.93
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,6-dibromo-4-methylpyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-4-methylpyridine-2-carboxylic acid?
The IUPAC name of 3,6-dibromo-4-methylpyridine-2-carboxylic acid (CID 104546717) is 3,6-dibromo-4-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 3,6-dibromo-4-methylpyridine-2-carboxylic acid?
The canonical SMILES for 3,6-dibromo-4-methylpyridine-2-carboxylic acid is Cc1cc(Br)nc(C(=O)O)c1Br.
What is the InChIKey of 3,6-dibromo-4-methylpyridine-2-carboxylic acid?
The InChIKey is OSXOBNUQADVUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Br2NO2/c1-3-2-4(8)10-6(5(3)9)7(11)12/h2H,1H3,(H,11,12).
What are the key properties of 3,6-dibromo-4-methylpyridine-2-carboxylic acid?
3,6-dibromo-4-methylpyridine-2-carboxylic acid has a molecular weight of 294.93 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-4-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 104546717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).