6-bromo-3-(bromomethyl)pyridine-2-carboxylic acid

C7H5Br2NO2 — CID 130116153

IUPAC6-bromo-3-(bromomethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1nc(Br)ccc1CBr
InChIInChI=1S/C7H5Br2NO2/c8-3-4-1-2-5(9)10-6(4)7(11)12/h1-2H,3H2,(H,11,12)
InChIKeyGDKKVXJZXZXAPI-UHFFFAOYSA-N
MW294.93 g/mol
LogP2.44
Rot. Bonds2

About 6-bromo-3-(bromomethyl)pyridine-2-carboxylic acid

6-bromo-3-(bromomethyl)pyridine-2-carboxylic acid (PubChem CID 130116153) has the molecular formula C7H5Br2NO2 and a molecular weight of 294.93 g/mol. Its IUPAC name is 6-bromo-3-(bromomethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-bromo-3-(bromomethyl)pyridine-2-carboxylic acid
PubChem CID130116153
Molecular FormulaC7H5Br2NO2
Molecular Weight294.93 g/mol
Exact Mass292.87
IUPAC Name6-bromo-3-(bromomethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1nc(Br)ccc1CBr
InChIInChI=1S/C7H5Br2NO2/c8-3-4-1-2-5(9)10-6(4)7(11)12/h1-2H,3H2,(H,11,12)
InChIKeyGDKKVXJZXZXAPI-UHFFFAOYSA-N
XLogP2.44
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.93
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-bromo-3-(bromomethyl)pyridine-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 6-bromo-3-(bromomethyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-bromo-3-(bromomethyl)pyridine-2-carboxylic acid (CID 130116153) is 6-bromo-3-(bromomethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-bromo-3-(bromomethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-bromo-3-(bromomethyl)pyridine-2-carboxylic acid is O=C(O)c1nc(Br)ccc1CBr.
What is the InChIKey of 6-bromo-3-(bromomethyl)pyridine-2-carboxylic acid?
The InChIKey is GDKKVXJZXZXAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Br2NO2/c8-3-4-1-2-5(9)10-6(4)7(11)12/h1-2H,3H2,(H,11,12).
What are the key properties of 6-bromo-3-(bromomethyl)pyridine-2-carboxylic acid?
6-bromo-3-(bromomethyl)pyridine-2-carboxylic acid has a molecular weight of 294.93 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(bromomethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 130116153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).