6-(bromomethyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid

C9H11BrO2 — CID 66598546

IUPAC6-(bromomethyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(CBr)C=CC=CC1C(=O)O
InChIInChI=1S/C9H11BrO2/c1-9(6-10)5-3-2-4-7(9)8(11)12/h2-5,7H,6H2,1H3,(H,11,12)
InChIKeyFOTZTIOSZHYEEN-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.21
Rot. Bonds2

About 6-(bromomethyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid

6-(bromomethyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 66598546) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is 6-(bromomethyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-(bromomethyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID66598546
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Name6-(bromomethyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(CBr)C=CC=CC1C(=O)O
InChIInChI=1S/C9H11BrO2/c1-9(6-10)5-3-2-4-7(9)8(11)12/h2-5,7H,6H2,1H3,(H,11,12)
InChIKeyFOTZTIOSZHYEEN-UHFFFAOYSA-N
XLogP2.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 52.21
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-(bromomethyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-(bromomethyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 66598546) is 6-(bromomethyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-(bromomethyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-(bromomethyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid is CC1(CBr)C=CC=CC1C(=O)O.
What is the InChIKey of 6-(bromomethyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is FOTZTIOSZHYEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2/c1-9(6-10)5-3-2-4-7(9)8(11)12/h2-5,7H,6H2,1H3,(H,11,12).
What are the key properties of 6-(bromomethyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
6-(bromomethyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 231.09 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 66598546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).