4-bromo-6,6-dimethoxy-2-methylcyclohexa-2,4-dien-1-one

C9H11BrO3 — CID 15830499

IUPAC4-bromo-6,6-dimethoxy-2-methylcyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C=C(Br)C=C(C)C1=O
InChIInChI=1S/C9H11BrO3/c1-6-4-7(10)5-9(12-2,13-3)8(6)11/h4-5H,1-3H3
InChIKeyDJSAYAKJDFJIJI-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.78
Rot. Bonds2

About 4-bromo-6,6-dimethoxy-2-methylcyclohexa-2,4-dien-1-one

4-bromo-6,6-dimethoxy-2-methylcyclohexa-2,4-dien-1-one (PubChem CID 15830499) has the molecular formula C9H11BrO3 and a molecular weight of 247.09 g/mol. Its IUPAC name is 4-bromo-6,6-dimethoxy-2-methylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-bromo-6,6-dimethoxy-2-methylcyclohexa-2,4-dien-1-one
PubChem CID15830499
Molecular FormulaC9H11BrO3
Molecular Weight247.09 g/mol
Exact Mass245.99
IUPAC Name4-bromo-6,6-dimethoxy-2-methylcyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C=C(Br)C=C(C)C1=O
InChIInChI=1S/C9H11BrO3/c1-6-4-7(10)5-9(12-2,13-3)8(6)11/h4-5H,1-3H3
InChIKeyDJSAYAKJDFJIJI-UHFFFAOYSA-N
XLogP1.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6,6-dimethoxy-2-methylcyclohexa-2,4-dien-1-one?
The IUPAC name of 4-bromo-6,6-dimethoxy-2-methylcyclohexa-2,4-dien-1-one (CID 15830499) is 4-bromo-6,6-dimethoxy-2-methylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-bromo-6,6-dimethoxy-2-methylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-bromo-6,6-dimethoxy-2-methylcyclohexa-2,4-dien-1-one is COC1(OC)C=C(Br)C=C(C)C1=O.
What is the InChIKey of 4-bromo-6,6-dimethoxy-2-methylcyclohexa-2,4-dien-1-one?
The InChIKey is DJSAYAKJDFJIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO3/c1-6-4-7(10)5-9(12-2,13-3)8(6)11/h4-5H,1-3H3.
What are the key properties of 4-bromo-6,6-dimethoxy-2-methylcyclohexa-2,4-dien-1-one?
4-bromo-6,6-dimethoxy-2-methylcyclohexa-2,4-dien-1-one has a molecular weight of 247.09 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6,6-dimethoxy-2-methylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 15830499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).