6-bromo-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid

C9H11BrO2 — CID 176910476

IUPAC6-bromo-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CC(Br)C(C)(C(=O)O)C=C1
InChIInChI=1S/C9H11BrO2/c1-6-3-4-9(2,8(11)12)7(10)5-6/h3-5,7H,1-2H3,(H,11,12)
InChIKeyXMVINMMGIOFLGS-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.36
Rot. Bonds1

About 6-bromo-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid

6-bromo-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 176910476) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is 6-bromo-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-bromo-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID176910476
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Name6-bromo-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CC(Br)C(C)(C(=O)O)C=C1
InChIInChI=1S/C9H11BrO2/c1-6-3-4-9(2,8(11)12)7(10)5-6/h3-5,7H,1-2H3,(H,11,12)
InChIKeyXMVINMMGIOFLGS-UHFFFAOYSA-N
XLogP2.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-bromo-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid (CID 176910476) is 6-bromo-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-bromo-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-bromo-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid is CC1=CC(Br)C(C)(C(=O)O)C=C1.
What is the InChIKey of 6-bromo-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is XMVINMMGIOFLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2/c1-6-3-4-9(2,8(11)12)7(10)5-6/h3-5,7H,1-2H3,(H,11,12).
What are the key properties of 6-bromo-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
6-bromo-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 231.09 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 176910476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).