3-bromo-4-ethyl-4H-pyridine-1-carboxylic acid

C8H10BrNO2 — CID 175093066

IUPAC3-bromo-4-ethyl-4H-pyridine-1-carboxylic acid
SMILESCCC1C=CN(C(=O)O)C=C1Br
InChIInChI=1S/C8H10BrNO2/c1-2-6-3-4-10(8(11)12)5-7(6)9/h3-6H,2H2,1H3,(H,11,12)
InChIKeyNCOKGHZKEKUPOP-UHFFFAOYSA-N
MW232.08 g/mol
LogP2.76
Rot. Bonds1

About 3-bromo-4-ethyl-4H-pyridine-1-carboxylic acid

3-bromo-4-ethyl-4H-pyridine-1-carboxylic acid (PubChem CID 175093066) has the molecular formula C8H10BrNO2 and a molecular weight of 232.08 g/mol. Its IUPAC name is 3-bromo-4-ethyl-4H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name3-bromo-4-ethyl-4H-pyridine-1-carboxylic acid
PubChem CID175093066
Molecular FormulaC8H10BrNO2
Molecular Weight232.08 g/mol
Exact Mass230.99
IUPAC Name3-bromo-4-ethyl-4H-pyridine-1-carboxylic acid
SMILESCCC1C=CN(C(=O)O)C=C1Br
InChIInChI=1S/C8H10BrNO2/c1-2-6-3-4-10(8(11)12)5-7(6)9/h3-6H,2H2,1H3,(H,11,12)
InChIKeyNCOKGHZKEKUPOP-UHFFFAOYSA-N
XLogP2.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.08
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-bromo-4-ethyl-4H-pyridine-1-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-bromo-4-ethyl-4H-pyridine-1-carboxylic acid?
The IUPAC name of 3-bromo-4-ethyl-4H-pyridine-1-carboxylic acid (CID 175093066) is 3-bromo-4-ethyl-4H-pyridine-1-carboxylic acid.
What is the SMILES notation for 3-bromo-4-ethyl-4H-pyridine-1-carboxylic acid?
The canonical SMILES for 3-bromo-4-ethyl-4H-pyridine-1-carboxylic acid is CCC1C=CN(C(=O)O)C=C1Br.
What is the InChIKey of 3-bromo-4-ethyl-4H-pyridine-1-carboxylic acid?
The InChIKey is NCOKGHZKEKUPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO2/c1-2-6-3-4-10(8(11)12)5-7(6)9/h3-6H,2H2,1H3,(H,11,12).
What are the key properties of 3-bromo-4-ethyl-4H-pyridine-1-carboxylic acid?
3-bromo-4-ethyl-4H-pyridine-1-carboxylic acid has a molecular weight of 232.08 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethyl-4H-pyridine-1-carboxylic acid is sourced from PubChem (CID 175093066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).