4-bromo-2,4,6-trimethylcyclohexa-2,5-dien-1-one

C9H11BrO — CID 13108685

IUPAC4-bromo-2,4,6-trimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(C)(Br)C=C(C)C1=O
InChIInChI=1S/C9H11BrO/c1-6-4-9(3,10)5-7(2)8(6)11/h4-5H,1-3H3
InChIKeyLEANQKHTLLRAJX-UHFFFAOYSA-N
MW215.09 g/mol
LogP2.62
Rot. Bonds

About 4-bromo-2,4,6-trimethylcyclohexa-2,5-dien-1-one

4-bromo-2,4,6-trimethylcyclohexa-2,5-dien-1-one (PubChem CID 13108685) has the molecular formula C9H11BrO and a molecular weight of 215.09 g/mol. Its IUPAC name is 4-bromo-2,4,6-trimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-bromo-2,4,6-trimethylcyclohexa-2,5-dien-1-one
PubChem CID13108685
Molecular FormulaC9H11BrO
Molecular Weight215.09 g/mol
Exact Mass214.00
IUPAC Name4-bromo-2,4,6-trimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(C)(Br)C=C(C)C1=O
InChIInChI=1S/C9H11BrO/c1-6-4-9(3,10)5-7(2)8(6)11/h4-5H,1-3H3
InChIKeyLEANQKHTLLRAJX-UHFFFAOYSA-N
XLogP2.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.09
LogP ≤ 52.62
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-2,4,6-trimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-bromo-2,4,6-trimethylcyclohexa-2,5-dien-1-one (CID 13108685) is 4-bromo-2,4,6-trimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-bromo-2,4,6-trimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-bromo-2,4,6-trimethylcyclohexa-2,5-dien-1-one is CC1=CC(C)(Br)C=C(C)C1=O.
What is the InChIKey of 4-bromo-2,4,6-trimethylcyclohexa-2,5-dien-1-one?
The InChIKey is LEANQKHTLLRAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO/c1-6-4-9(3,10)5-7(2)8(6)11/h4-5H,1-3H3.
What are the key properties of 4-bromo-2,4,6-trimethylcyclohexa-2,5-dien-1-one?
4-bromo-2,4,6-trimethylcyclohexa-2,5-dien-1-one has a molecular weight of 215.09 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,4,6-trimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 13108685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).