2-bromo-4-tert-butylpyridine-3-carboxylic acid

C10H12BrNO2 — CID 129451564

IUPAC2-bromo-4-tert-butylpyridine-3-carboxylic acid
SMILESCC(C)(C)c1ccnc(Br)c1C(=O)O
InChIInChI=1S/C10H12BrNO2/c1-10(2,3)6-4-5-12-8(11)7(6)9(13)14/h4-5H,1-3H3,(H,13,14)
InChIKeyMOCKZMJFZDXXBV-UHFFFAOYSA-N
MW258.12 g/mol
LogP2.84
Rot. Bonds1

About 2-bromo-4-tert-butylpyridine-3-carboxylic acid

2-bromo-4-tert-butylpyridine-3-carboxylic acid (PubChem CID 129451564) has the molecular formula C10H12BrNO2 and a molecular weight of 258.12 g/mol. Its IUPAC name is 2-bromo-4-tert-butylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-bromo-4-tert-butylpyridine-3-carboxylic acid
PubChem CID129451564
Molecular FormulaC10H12BrNO2
Molecular Weight258.12 g/mol
Exact Mass257.01
IUPAC Name2-bromo-4-tert-butylpyridine-3-carboxylic acid
SMILESCC(C)(C)c1ccnc(Br)c1C(=O)O
InChIInChI=1S/C10H12BrNO2/c1-10(2,3)6-4-5-12-8(11)7(6)9(13)14/h4-5H,1-3H3,(H,13,14)
InChIKeyMOCKZMJFZDXXBV-UHFFFAOYSA-N
XLogP2.84
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-4-tert-butylpyridine-3-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 2-bromo-4-tert-butylpyridine-3-carboxylic acid?
The IUPAC name of 2-bromo-4-tert-butylpyridine-3-carboxylic acid (CID 129451564) is 2-bromo-4-tert-butylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-bromo-4-tert-butylpyridine-3-carboxylic acid?
The canonical SMILES for 2-bromo-4-tert-butylpyridine-3-carboxylic acid is CC(C)(C)c1ccnc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-4-tert-butylpyridine-3-carboxylic acid?
The InChIKey is MOCKZMJFZDXXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-10(2,3)6-4-5-12-8(11)7(6)9(13)14/h4-5H,1-3H3,(H,13,14).
What are the key properties of 2-bromo-4-tert-butylpyridine-3-carboxylic acid?
2-bromo-4-tert-butylpyridine-3-carboxylic acid has a molecular weight of 258.12 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-tert-butylpyridine-3-carboxylic acid is sourced from PubChem (CID 129451564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).