1-(bromomethyl)cyclohexa-2,4-diene-1-carboxylic acid

C8H9BrO2 — CID 67562255

IUPAC1-(bromomethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(CBr)C=CC=CC1
InChIInChI=1S/C8H9BrO2/c9-6-8(7(10)11)4-2-1-3-5-8/h1-4H,5-6H2,(H,10,11)
InChIKeyKTDXVBDOVFBJFN-UHFFFAOYSA-N
MW217.06 g/mol
LogP1.97
Rot. Bonds2

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

1-(bromomethyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67562255) has the molecular formula C8H9BrO2 and a molecular weight of 217.06 g/mol. Its IUPAC name is 1-(bromomethyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-(bromomethyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID67562255
Molecular FormulaC8H9BrO2
Molecular Weight217.06 g/mol
Exact Mass215.98
IUPAC Name1-(bromomethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(CBr)C=CC=CC1
InChIInChI=1S/C8H9BrO2/c9-6-8(7(10)11)4-2-1-3-5-8/h1-4H,5-6H2,(H,10,11)
InChIKeyKTDXVBDOVFBJFN-UHFFFAOYSA-N
XLogP1.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.06
LogP ≤ 51.97
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 1-(bromomethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-(bromomethyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 67562255) is 1-(bromomethyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-(bromomethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-(bromomethyl)cyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1(CBr)C=CC=CC1.
What is the InChIKey of 1-(bromomethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is KTDXVBDOVFBJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2/c9-6-8(7(10)11)4-2-1-3-5-8/h1-4H,5-6H2,(H,10,11).
What are the key properties of 1-(bromomethyl)cyclohexa-2,4-diene-1-carboxylic acid?
1-(bromomethyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 217.06 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67562255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).