(3,5-dibromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

C9H8Br2O3 — CID 13400958

IUPAC(3,5-dibromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C)C=C(Br)C=C(Br)C1=O
InChIInChI=1S/C9H8Br2O3/c1-5(12)14-9(2)4-6(10)3-7(11)8(9)13/h3-4H,1-2H3
InChIKeyWYYFCTPQTUWBKP-UHFFFAOYSA-N
MW323.97 g/mol
LogP2.45
Rot. Bonds1

About (3,5-dibromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

(3,5-dibromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (PubChem CID 13400958) has the molecular formula C9H8Br2O3 and a molecular weight of 323.97 g/mol. Its IUPAC name is (3,5-dibromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(3,5-dibromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
PubChem CID13400958
Molecular FormulaC9H8Br2O3
Molecular Weight323.97 g/mol
Exact Mass321.88
IUPAC Name(3,5-dibromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C)C=C(Br)C=C(Br)C1=O
InChIInChI=1S/C9H8Br2O3/c1-5(12)14-9(2)4-6(10)3-7(11)8(9)13/h3-4H,1-2H3
InChIKeyWYYFCTPQTUWBKP-UHFFFAOYSA-N
XLogP2.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.97
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze (3,5-dibromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,5-dibromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (3,5-dibromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (CID 13400958) is (3,5-dibromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (3,5-dibromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (3,5-dibromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is CC(=O)OC1(C)C=C(Br)C=C(Br)C1=O.
What is the InChIKey of (3,5-dibromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is WYYFCTPQTUWBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2O3/c1-5(12)14-9(2)4-6(10)3-7(11)8(9)13/h3-4H,1-2H3.
What are the key properties of (3,5-dibromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
(3,5-dibromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 323.97 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibromo-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 13400958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).