2-(3-bromo-6-hydroxy-2-methylphenoxy)cyclohexan-1-one

C13H15BrO3 — CID 174383362

IUPAC2-(3-bromo-6-hydroxy-2-methylphenoxy)cyclohexan-1-one
SMILESCc1c(Br)ccc(O)c1OC1CCCCC1=O
InChIInChI=1S/C13H15BrO3/c1-8-9(14)6-7-11(16)13(8)17-12-5-3-2-4-10(12)15/h6-7,12,16H,2-5H2,1H3
InChIKeyXXGLMHGLLBFMGG-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.35
Rot. Bonds2

About 2-(3-bromo-6-hydroxy-2-methylphenoxy)cyclohexan-1-one

2-(3-bromo-6-hydroxy-2-methylphenoxy)cyclohexan-1-one (PubChem CID 174383362) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is 2-(3-bromo-6-hydroxy-2-methylphenoxy)cyclohexan-1-one.

Molecular Properties

Compound Name2-(3-bromo-6-hydroxy-2-methylphenoxy)cyclohexan-1-one
PubChem CID174383362
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name2-(3-bromo-6-hydroxy-2-methylphenoxy)cyclohexan-1-one
SMILESCc1c(Br)ccc(O)c1OC1CCCCC1=O
InChIInChI=1S/C13H15BrO3/c1-8-9(14)6-7-11(16)13(8)17-12-5-3-2-4-10(12)15/h6-7,12,16H,2-5H2,1H3
InChIKeyXXGLMHGLLBFMGG-UHFFFAOYSA-N
XLogP3.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-6-hydroxy-2-methylphenoxy)cyclohexan-1-one?
The IUPAC name of 2-(3-bromo-6-hydroxy-2-methylphenoxy)cyclohexan-1-one (CID 174383362) is 2-(3-bromo-6-hydroxy-2-methylphenoxy)cyclohexan-1-one.
What is the SMILES notation for 2-(3-bromo-6-hydroxy-2-methylphenoxy)cyclohexan-1-one?
The canonical SMILES for 2-(3-bromo-6-hydroxy-2-methylphenoxy)cyclohexan-1-one is Cc1c(Br)ccc(O)c1OC1CCCCC1=O.
What is the InChIKey of 2-(3-bromo-6-hydroxy-2-methylphenoxy)cyclohexan-1-one?
The InChIKey is XXGLMHGLLBFMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-8-9(14)6-7-11(16)13(8)17-12-5-3-2-4-10(12)15/h6-7,12,16H,2-5H2,1H3.
What are the key properties of 2-(3-bromo-6-hydroxy-2-methylphenoxy)cyclohexan-1-one?
2-(3-bromo-6-hydroxy-2-methylphenoxy)cyclohexan-1-one has a molecular weight of 299.16 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-6-hydroxy-2-methylphenoxy)cyclohexan-1-one is sourced from PubChem (CID 174383362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).