6-bromo-5-(diethoxymethyl)cyclohexa-1,2,4-triene

C11H15BrO2 — CID 89359895

IUPAC6-bromo-5-(diethoxymethyl)cyclohexa-1,2,4-triene
SMILESCCOC(OCC)C1=CC=C=CC1Br
InChIInChI=1S/C11H15BrO2/c1-3-13-11(14-4-2)9-7-5-6-8-10(9)12/h5,7-8,10-11H,3-4H2,1-2H3
InChIKeyOKSRHQGJDMFWOR-UHFFFAOYSA-N
MW259.14 g/mol
LogP2.80
Rot. Bonds5

About 6-bromo-5-(diethoxymethyl)cyclohexa-1,2,4-triene

6-bromo-5-(diethoxymethyl)cyclohexa-1,2,4-triene (PubChem CID 89359895) has the molecular formula C11H15BrO2 and a molecular weight of 259.14 g/mol. Its IUPAC name is 6-bromo-5-(diethoxymethyl)cyclohexa-1,2,4-triene.

Molecular Properties

Compound Name6-bromo-5-(diethoxymethyl)cyclohexa-1,2,4-triene
PubChem CID89359895
Molecular FormulaC11H15BrO2
Molecular Weight259.14 g/mol
Exact Mass258.03
IUPAC Name6-bromo-5-(diethoxymethyl)cyclohexa-1,2,4-triene
SMILESCCOC(OCC)C1=CC=C=CC1Br
InChIInChI=1S/C11H15BrO2/c1-3-13-11(14-4-2)9-7-5-6-8-10(9)12/h5,7-8,10-11H,3-4H2,1-2H3
InChIKeyOKSRHQGJDMFWOR-UHFFFAOYSA-N
XLogP2.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-(diethoxymethyl)cyclohexa-1,2,4-triene?
The IUPAC name of 6-bromo-5-(diethoxymethyl)cyclohexa-1,2,4-triene (CID 89359895) is 6-bromo-5-(diethoxymethyl)cyclohexa-1,2,4-triene.
What is the SMILES notation for 6-bromo-5-(diethoxymethyl)cyclohexa-1,2,4-triene?
The canonical SMILES for 6-bromo-5-(diethoxymethyl)cyclohexa-1,2,4-triene is CCOC(OCC)C1=CC=C=CC1Br.
What is the InChIKey of 6-bromo-5-(diethoxymethyl)cyclohexa-1,2,4-triene?
The InChIKey is OKSRHQGJDMFWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO2/c1-3-13-11(14-4-2)9-7-5-6-8-10(9)12/h5,7-8,10-11H,3-4H2,1-2H3.
What are the key properties of 6-bromo-5-(diethoxymethyl)cyclohexa-1,2,4-triene?
6-bromo-5-(diethoxymethyl)cyclohexa-1,2,4-triene has a molecular weight of 259.14 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-(diethoxymethyl)cyclohexa-1,2,4-triene is sourced from PubChem (CID 89359895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).