3-(4-bromo-2-chlorophenoxy)cyclohexan-1-one

C12H12BrClO2 — CID 79618488

IUPAC3-(4-bromo-2-chlorophenoxy)cyclohexan-1-one
SMILESO=C1CCCC(Oc2ccc(Br)cc2Cl)C1
InChIInChI=1S/C12H12BrClO2/c13-8-4-5-12(11(14)6-8)16-10-3-1-2-9(15)7-10/h4-6,10H,1-3,7H2
InChIKeyILIILAMVJZLMIF-UHFFFAOYSA-N
MW303.58 g/mol
LogP3.99
Rot. Bonds2

About 3-(4-bromo-2-chlorophenoxy)cyclohexan-1-one

3-(4-bromo-2-chlorophenoxy)cyclohexan-1-one (PubChem CID 79618488) has the molecular formula C12H12BrClO2 and a molecular weight of 303.58 g/mol. Its IUPAC name is 3-(4-bromo-2-chlorophenoxy)cyclohexan-1-one.

Molecular Properties

Compound Name3-(4-bromo-2-chlorophenoxy)cyclohexan-1-one
PubChem CID79618488
Molecular FormulaC12H12BrClO2
Molecular Weight303.58 g/mol
Exact Mass301.97
IUPAC Name3-(4-bromo-2-chlorophenoxy)cyclohexan-1-one
SMILESO=C1CCCC(Oc2ccc(Br)cc2Cl)C1
InChIInChI=1S/C12H12BrClO2/c13-8-4-5-12(11(14)6-8)16-10-3-1-2-9(15)7-10/h4-6,10H,1-3,7H2
InChIKeyILIILAMVJZLMIF-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.58
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chlorophenoxy)cyclohexan-1-one?
The IUPAC name of 3-(4-bromo-2-chlorophenoxy)cyclohexan-1-one (CID 79618488) is 3-(4-bromo-2-chlorophenoxy)cyclohexan-1-one.
What is the SMILES notation for 3-(4-bromo-2-chlorophenoxy)cyclohexan-1-one?
The canonical SMILES for 3-(4-bromo-2-chlorophenoxy)cyclohexan-1-one is O=C1CCCC(Oc2ccc(Br)cc2Cl)C1.
What is the InChIKey of 3-(4-bromo-2-chlorophenoxy)cyclohexan-1-one?
The InChIKey is ILIILAMVJZLMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClO2/c13-8-4-5-12(11(14)6-8)16-10-3-1-2-9(15)7-10/h4-6,10H,1-3,7H2.
What are the key properties of 3-(4-bromo-2-chlorophenoxy)cyclohexan-1-one?
3-(4-bromo-2-chlorophenoxy)cyclohexan-1-one has a molecular weight of 303.58 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chlorophenoxy)cyclohexan-1-one is sourced from PubChem (CID 79618488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).