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

C8H9BrO2 — CID 156564817

IUPAC1-bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CC=CC(Br)(C(=O)O)C1
InChIInChI=1S/C8H9BrO2/c1-6-3-2-4-8(9,5-6)7(10)11/h2-4H,5H2,1H3,(H,10,11)
InChIKeyJWNYMGUVDZOEKD-UHFFFAOYSA-N
MW217.06 g/mol
LogP2.11
Rot. Bonds1

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

1-bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 156564817) has the molecular formula C8H9BrO2 and a molecular weight of 217.06 g/mol. Its IUPAC name is 1-bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID156564817
Molecular FormulaC8H9BrO2
Molecular Weight217.06 g/mol
Exact Mass215.98
IUPAC Name1-bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CC=CC(Br)(C(=O)O)C1
InChIInChI=1S/C8H9BrO2/c1-6-3-2-4-8(9,5-6)7(10)11/h2-4H,5H2,1H3,(H,10,11)
InChIKeyJWNYMGUVDZOEKD-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-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 1-bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 156564817) is 1-bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid is CC1=CC=CC(Br)(C(=O)O)C1.
What is the InChIKey of 1-bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is JWNYMGUVDZOEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2/c1-6-3-2-4-8(9,5-6)7(10)11/h2-4H,5H2,1H3,(H,10,11).
What are the key properties of 1-bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid?
1-bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 217.06 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 156564817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).