4-bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid

C8H9BrO2 — CID 167238726

IUPAC4-bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=C(Br)C=CC(C(=O)O)C1
InChIInChI=1S/C8H9BrO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-3,6H,4H2,1H3,(H,10,11)
InChIKeyMCJKUFQFICLVHO-UHFFFAOYSA-N
MW217.06 g/mol
LogP2.32
Rot. Bonds1

About 4-bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid

4-bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 167238726) has the molecular formula C8H9BrO2 and a molecular weight of 217.06 g/mol. Its IUPAC name is 4-bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID167238726
Molecular FormulaC8H9BrO2
Molecular Weight217.06 g/mol
Exact Mass215.98
IUPAC Name4-bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=C(Br)C=CC(C(=O)O)C1
InChIInChI=1S/C8H9BrO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-3,6H,4H2,1H3,(H,10,11)
InChIKeyMCJKUFQFICLVHO-UHFFFAOYSA-N
XLogP2.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.06
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-bromo-5-methylcyclohexa-2,4-diene-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 4-bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 167238726) is 4-bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid is CC1=C(Br)C=CC(C(=O)O)C1.
What is the InChIKey of 4-bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is MCJKUFQFICLVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-3,6H,4H2,1H3,(H,10,11).
What are the key properties of 4-bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid?
4-bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 217.06 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 167238726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).