3-bromocyclohexan-1-one;ethyl acetate

C10H17BrO3 — CID 70266524

IUPAC3-bromocyclohexan-1-one;ethyl acetate
SMILESCCOC(C)=O.O=C1CCCC(Br)C1
InChIInChI=1S/C6H9BrO.C4H8O2/c7-5-2-1-3-6(8)4-5;1-3-6-4(2)5/h5H,1-4H2;3H2,1-2H3
InChIKeyOTIBEZBESNJVBS-UHFFFAOYSA-N
MW265.15 g/mol
LogP2.46
Rot. Bonds1

About 3-bromocyclohexan-1-one;ethyl acetate

3-bromocyclohexan-1-one;ethyl acetate (PubChem CID 70266524) has the molecular formula C10H17BrO3 and a molecular weight of 265.15 g/mol. Its IUPAC name is 3-bromocyclohexan-1-one;ethyl acetate.

Molecular Properties

Compound Name3-bromocyclohexan-1-one;ethyl acetate
PubChem CID70266524
Molecular FormulaC10H17BrO3
Molecular Weight265.15 g/mol
Exact Mass264.04
IUPAC Name3-bromocyclohexan-1-one;ethyl acetate
SMILESCCOC(C)=O.O=C1CCCC(Br)C1
InChIInChI=1S/C6H9BrO.C4H8O2/c7-5-2-1-3-6(8)4-5;1-3-6-4(2)5/h5H,1-4H2;3H2,1-2H3
InChIKeyOTIBEZBESNJVBS-UHFFFAOYSA-N
XLogP2.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-bromocyclohexan-1-one;ethyl acetate?
The IUPAC name of 3-bromocyclohexan-1-one;ethyl acetate (CID 70266524) is 3-bromocyclohexan-1-one;ethyl acetate.
What is the SMILES notation for 3-bromocyclohexan-1-one;ethyl acetate?
The canonical SMILES for 3-bromocyclohexan-1-one;ethyl acetate is CCOC(C)=O.O=C1CCCC(Br)C1.
What is the InChIKey of 3-bromocyclohexan-1-one;ethyl acetate?
The InChIKey is OTIBEZBESNJVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO.C4H8O2/c7-5-2-1-3-6(8)4-5;1-3-6-4(2)5/h5H,1-4H2;3H2,1-2H3.
What are the key properties of 3-bromocyclohexan-1-one;ethyl acetate?
3-bromocyclohexan-1-one;ethyl acetate has a molecular weight of 265.15 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromocyclohexan-1-one;ethyl acetate is sourced from PubChem (CID 70266524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).