4-bromo-4-ethylcyclohexa-2,5-dien-1-one

C8H9BrO — CID 71332770

IUPAC4-bromo-4-ethylcyclohexa-2,5-dien-1-one
SMILESCCC1(Br)C=CC(=O)C=C1
InChIInChI=1S/C8H9BrO/c1-2-8(9)5-3-7(10)4-6-8/h3-6H,2H2,1H3
InChIKeyRGZIARRKZQEAPK-UHFFFAOYSA-N
MW201.06 g/mol
LogP2.23
Rot. Bonds1

About 4-bromo-4-ethylcyclohexa-2,5-dien-1-one

4-bromo-4-ethylcyclohexa-2,5-dien-1-one (PubChem CID 71332770) has the molecular formula C8H9BrO and a molecular weight of 201.06 g/mol. Its IUPAC name is 4-bromo-4-ethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-bromo-4-ethylcyclohexa-2,5-dien-1-one
PubChem CID71332770
Molecular FormulaC8H9BrO
Molecular Weight201.06 g/mol
Exact Mass199.98
IUPAC Name4-bromo-4-ethylcyclohexa-2,5-dien-1-one
SMILESCCC1(Br)C=CC(=O)C=C1
InChIInChI=1S/C8H9BrO/c1-2-8(9)5-3-7(10)4-6-8/h3-6H,2H2,1H3
InChIKeyRGZIARRKZQEAPK-UHFFFAOYSA-N
XLogP2.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.06
LogP ≤ 52.23
H-Bond Donors ≤ 50
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 4-bromo-4-ethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-bromo-4-ethylcyclohexa-2,5-dien-1-one (CID 71332770) is 4-bromo-4-ethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-bromo-4-ethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-bromo-4-ethylcyclohexa-2,5-dien-1-one is CCC1(Br)C=CC(=O)C=C1.
What is the InChIKey of 4-bromo-4-ethylcyclohexa-2,5-dien-1-one?
The InChIKey is RGZIARRKZQEAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO/c1-2-8(9)5-3-7(10)4-6-8/h3-6H,2H2,1H3.
What are the key properties of 4-bromo-4-ethylcyclohexa-2,5-dien-1-one?
4-bromo-4-ethylcyclohexa-2,5-dien-1-one has a molecular weight of 201.06 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4-ethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 71332770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).