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

C9H11BrO2 — CID 163973209

IUPAC1-(3-bromo-6-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone
SMILESCC(=O)C1=CC(Br)=CCC1(C)O
InChIInChI=1S/C9H11BrO2/c1-6(11)8-5-7(10)3-4-9(8,2)12/h3,5,12H,4H2,1-2H3
InChIKeySRVDSNLYSZFCJP-UHFFFAOYSA-N
MW231.09 g/mol
LogP1.94
Rot. Bonds1

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

1-(3-bromo-6-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone (PubChem CID 163973209) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is 1-(3-bromo-6-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-6-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone
PubChem CID163973209
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Name1-(3-bromo-6-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone
SMILESCC(=O)C1=CC(Br)=CCC1(C)O
InChIInChI=1S/C9H11BrO2/c1-6(11)8-5-7(10)3-4-9(8,2)12/h3,5,12H,4H2,1-2H3
InChIKeySRVDSNLYSZFCJP-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[6-Hydroxy-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone
CID 167074193
6-Hydroxy-2,5,6-trimethylcyclohexa-2,4-dien-1-one
CID 12264347
5-Hydroxy-5-isopropenyl-2-methyl-2-cyclohexen-1-one
CID 24974693
1-(1-Hydroxycyclohexa-2,4-dien-1-yl)propan-2-one
CID 71774407
1-(3-Bromo-6-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethanone
CID 167121116
2-(2-Hydroxybutan-2-yl)-5-methylcyclohexa-2,5-diene-1,4-dione
CID 10535803
1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one
CID 97050243
1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one
CID 97050244
(5R)-5-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 101222814
(5S)-5-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 131090275

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-6-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone?
The IUPAC name of 1-(3-bromo-6-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone (CID 163973209) is 1-(3-bromo-6-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone.
What is the SMILES notation for 1-(3-bromo-6-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone?
The canonical SMILES for 1-(3-bromo-6-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone is CC(=O)C1=CC(Br)=CCC1(C)O.
What is the InChIKey of 1-(3-bromo-6-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone?
The InChIKey is SRVDSNLYSZFCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2/c1-6(11)8-5-7(10)3-4-9(8,2)12/h3,5,12H,4H2,1-2H3.
What are the key properties of 1-(3-bromo-6-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone?
1-(3-bromo-6-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone has a molecular weight of 231.09 g/mol, XLogP of 1.94, 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-6-methylcyclohexa-1,3-dien-1-yl)ethanone is sourced from PubChem (CID 163973209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).