1-(3-bromo-6-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethanone

C9H11BrO2 — CID 167121116

IUPAC1-(3-bromo-6-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethanone
SMILESCC(=O)C1C=C(Br)C=C(C)C1O
InChIInChI=1S/C9H11BrO2/c1-5-3-7(10)4-8(6(2)11)9(5)12/h3-4,8-9,12H,1-2H3
InChIKeyCYOMOUDXSUYRPM-UHFFFAOYSA-N
MW231.09 g/mol
LogP1.79
Rot. Bonds1

About 1-(3-bromo-6-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethanone

1-(3-bromo-6-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethanone (PubChem CID 167121116) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is 1-(3-bromo-6-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-6-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethanone
PubChem CID167121116
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Name1-(3-bromo-6-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethanone
SMILESCC(=O)C1C=C(Br)C=C(C)C1O
InChIInChI=1S/C9H11BrO2/c1-5-3-7(10)4-8(6(2)11)9(5)12/h3-4,8-9,12H,1-2H3
InChIKeyCYOMOUDXSUYRPM-UHFFFAOYSA-N
XLogP1.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(6-Hydroxycyclohexa-2,4-dien-1-yl)ethanone
CID 46835418
2-Acetyldihydroorcinol
CID 129806305
4-Cyclohexa-1,5-dien-1-yl-4-hydroxy-3,3-dimethylbutan-2-one
CID 144925662
1-(3-Bromo-6-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone
CID 163973209
1-(6-Deuterio-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone
CID 176081507

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-6-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethanone?
The IUPAC name of 1-(3-bromo-6-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethanone (CID 167121116) is 1-(3-bromo-6-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethanone.
What is the SMILES notation for 1-(3-bromo-6-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethanone?
The canonical SMILES for 1-(3-bromo-6-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethanone is CC(=O)C1C=C(Br)C=C(C)C1O.
What is the InChIKey of 1-(3-bromo-6-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethanone?
The InChIKey is CYOMOUDXSUYRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2/c1-5-3-7(10)4-8(6(2)11)9(5)12/h3-4,8-9,12H,1-2H3.
What are the key properties of 1-(3-bromo-6-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethanone?
1-(3-bromo-6-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethanone has a molecular weight of 231.09 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-6-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethanone is sourced from PubChem (CID 167121116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).