2-bromo-1-(1-hydroxycyclohexyl)ethanone

C8H13BrO2 — CID 71436239

IUPAC2-bromo-1-(1-hydroxycyclohexyl)ethanone
SMILESO=C(CBr)C1(O)CCCCC1
InChIInChI=1S/C8H13BrO2/c9-6-7(10)8(11)4-2-1-3-5-8/h11H,1-6H2
InChIKeyFPUHNVSHDQPBQP-UHFFFAOYSA-N
MW221.09 g/mol
LogP1.65
Rot. Bonds2

About 2-bromo-1-(1-hydroxycyclohexyl)ethanone

2-bromo-1-(1-hydroxycyclohexyl)ethanone (PubChem CID 71436239) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is 2-bromo-1-(1-hydroxycyclohexyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(1-hydroxycyclohexyl)ethanone
PubChem CID71436239
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Name2-bromo-1-(1-hydroxycyclohexyl)ethanone
SMILESO=C(CBr)C1(O)CCCCC1
InChIInChI=1S/C8H13BrO2/c9-6-7(10)8(11)4-2-1-3-5-8/h11H,1-6H2
InChIKeyFPUHNVSHDQPBQP-UHFFFAOYSA-N
XLogP1.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(1-hydroxycycloheptyl)pent-4-en-1-one
CID 103450362
1-(1-hydroxycyclohexyl)tridecan-1-one
CID 103449729
2-(3-bromothiophen-2-yl)-1-(1-hydroxycyclohexyl)ethanone
CID 103449535
1-(1-hydroxycycloheptyl)hex-5-en-1-one
CID 103450126
1-(1-hydroxycyclopentyl)-2-propoxyethanone
CID 103447635
1-(1-hydroxycyclohexyl)-5-methylhexan-1-one
CID 103449709
bis(1-hydroxycyclopentyl)methanone
CID 57474499
2-(2,6-dichlorophenyl)-1-(1-hydroxycycloheptyl)ethanone
CID 103450231
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1-hydroxycycloheptyl)ethanone
CID 103450367
2-(4-tert-butylphenyl)-1-(1-hydroxycycloheptyl)ethanone
CID 103450069
2-(3-bromo-2,6-difluorophenyl)-1-(1-hydroxycycloheptyl)ethanone
CID 106266312
2-(2-bromo-5-methoxyphenyl)-1-(1-hydroxycyclohexyl)ethanone
CID 103449739

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(1-hydroxycyclohexyl)ethanone?
The IUPAC name of 2-bromo-1-(1-hydroxycyclohexyl)ethanone (CID 71436239) is 2-bromo-1-(1-hydroxycyclohexyl)ethanone.
What is the SMILES notation for 2-bromo-1-(1-hydroxycyclohexyl)ethanone?
The canonical SMILES for 2-bromo-1-(1-hydroxycyclohexyl)ethanone is O=C(CBr)C1(O)CCCCC1.
What is the InChIKey of 2-bromo-1-(1-hydroxycyclohexyl)ethanone?
The InChIKey is FPUHNVSHDQPBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO2/c9-6-7(10)8(11)4-2-1-3-5-8/h11H,1-6H2.
What are the key properties of 2-bromo-1-(1-hydroxycyclohexyl)ethanone?
2-bromo-1-(1-hydroxycyclohexyl)ethanone has a molecular weight of 221.09 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(1-hydroxycyclohexyl)ethanone is sourced from PubChem (CID 71436239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).