(3,5-dibromo-4-oxo-1-propan-2-ylcyclohexa-2,5-dien-1-yl) acetate

C11H12Br2O3 — CID 71397163

IUPAC(3,5-dibromo-4-oxo-1-propan-2-ylcyclohexa-2,5-dien-1-yl) acetate
SMILESCC(=O)OC1(C(C)C)C=C(Br)C(=O)C(Br)=C1
InChIInChI=1S/C11H12Br2O3/c1-6(2)11(16-7(3)14)4-8(12)10(15)9(13)5-11/h4-6H,1-3H3
InChIKeyIWRGLQTUKFUIFS-UHFFFAOYSA-N
MW352.02 g/mol
LogP3.08
Rot. Bonds2

About (3,5-dibromo-4-oxo-1-propan-2-ylcyclohexa-2,5-dien-1-yl) acetate

(3,5-dibromo-4-oxo-1-propan-2-ylcyclohexa-2,5-dien-1-yl) acetate (PubChem CID 71397163) has the molecular formula C11H12Br2O3 and a molecular weight of 352.02 g/mol. Its IUPAC name is (3,5-dibromo-4-oxo-1-propan-2-ylcyclohexa-2,5-dien-1-yl) acetate.

Molecular Properties

Compound Name(3,5-dibromo-4-oxo-1-propan-2-ylcyclohexa-2,5-dien-1-yl) acetate
PubChem CID71397163
Molecular FormulaC11H12Br2O3
Molecular Weight352.02 g/mol
Exact Mass349.92
IUPAC Name(3,5-dibromo-4-oxo-1-propan-2-ylcyclohexa-2,5-dien-1-yl) acetate
SMILESCC(=O)OC1(C(C)C)C=C(Br)C(=O)C(Br)=C1
InChIInChI=1S/C11H12Br2O3/c1-6(2)11(16-7(3)14)4-8(12)10(15)9(13)5-11/h4-6H,1-3H3
InChIKeyIWRGLQTUKFUIFS-UHFFFAOYSA-N
XLogP3.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.02
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dibromo-4-oxo-1-propan-2-ylcyclohexa-2,5-dien-1-yl) acetate?
The IUPAC name of (3,5-dibromo-4-oxo-1-propan-2-ylcyclohexa-2,5-dien-1-yl) acetate (CID 71397163) is (3,5-dibromo-4-oxo-1-propan-2-ylcyclohexa-2,5-dien-1-yl) acetate.
What is the SMILES notation for (3,5-dibromo-4-oxo-1-propan-2-ylcyclohexa-2,5-dien-1-yl) acetate?
The canonical SMILES for (3,5-dibromo-4-oxo-1-propan-2-ylcyclohexa-2,5-dien-1-yl) acetate is CC(=O)OC1(C(C)C)C=C(Br)C(=O)C(Br)=C1.
What is the InChIKey of (3,5-dibromo-4-oxo-1-propan-2-ylcyclohexa-2,5-dien-1-yl) acetate?
The InChIKey is IWRGLQTUKFUIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2O3/c1-6(2)11(16-7(3)14)4-8(12)10(15)9(13)5-11/h4-6H,1-3H3.
What are the key properties of (3,5-dibromo-4-oxo-1-propan-2-ylcyclohexa-2,5-dien-1-yl) acetate?
(3,5-dibromo-4-oxo-1-propan-2-ylcyclohexa-2,5-dien-1-yl) acetate has a molecular weight of 352.02 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibromo-4-oxo-1-propan-2-ylcyclohexa-2,5-dien-1-yl) acetate is sourced from PubChem (CID 71397163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).