2,6-dichloro-6-(chloromethyl)cyclohexa-2,4-diene-1-carboxylic acid

C8H7Cl3O2 — CID 67862925

IUPAC2,6-dichloro-6-(chloromethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C(Cl)=CC=CC1(Cl)CCl
InChIInChI=1S/C8H7Cl3O2/c9-4-8(11)3-1-2-5(10)6(8)7(12)13/h1-3,6H,4H2,(H,12,13)
InChIKeyCAVGXAGBQPMBFZ-UHFFFAOYSA-N
MW241.50 g/mol
LogP2.60
Rot. Bonds2

About 2,6-dichloro-6-(chloromethyl)cyclohexa-2,4-diene-1-carboxylic acid

2,6-dichloro-6-(chloromethyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67862925) has the molecular formula C8H7Cl3O2 and a molecular weight of 241.50 g/mol. Its IUPAC name is 2,6-dichloro-6-(chloromethyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name2,6-dichloro-6-(chloromethyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID67862925
Molecular FormulaC8H7Cl3O2
Molecular Weight241.50 g/mol
Exact Mass239.95
IUPAC Name2,6-dichloro-6-(chloromethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C(Cl)=CC=CC1(Cl)CCl
InChIInChI=1S/C8H7Cl3O2/c9-4-8(11)3-1-2-5(10)6(8)7(12)13/h1-3,6H,4H2,(H,12,13)
InChIKeyCAVGXAGBQPMBFZ-UHFFFAOYSA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.50
LogP ≤ 52.60
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 2,6-dichloro-6-(chloromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 2,6-dichloro-6-(chloromethyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 67862925) is 2,6-dichloro-6-(chloromethyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 2,6-dichloro-6-(chloromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 2,6-dichloro-6-(chloromethyl)cyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C(Cl)=CC=CC1(Cl)CCl.
What is the InChIKey of 2,6-dichloro-6-(chloromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is CAVGXAGBQPMBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl3O2/c9-4-8(11)3-1-2-5(10)6(8)7(12)13/h1-3,6H,4H2,(H,12,13).
What are the key properties of 2,6-dichloro-6-(chloromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
2,6-dichloro-6-(chloromethyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 241.50 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-6-(chloromethyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67862925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).