4-bromo-3-hydroxy-1-phenylbutan-1-one

C10H11BrO2 — CID 13032297

IUPAC4-bromo-3-hydroxy-1-phenylbutan-1-one
SMILESO=C(CC(O)CBr)c1ccccc1
InChIInChI=1S/C10H11BrO2/c11-7-9(12)6-10(13)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2
InChIKeyLLNQDUVYXOXVFP-UHFFFAOYSA-N
MW243.10 g/mol
LogP2.02
Rot. Bonds4

About 4-bromo-3-hydroxy-1-phenylbutan-1-one

4-bromo-3-hydroxy-1-phenylbutan-1-one (PubChem CID 13032297) has the molecular formula C10H11BrO2 and a molecular weight of 243.10 g/mol. Its IUPAC name is 4-bromo-3-hydroxy-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-bromo-3-hydroxy-1-phenylbutan-1-one
PubChem CID13032297
Molecular FormulaC10H11BrO2
Molecular Weight243.10 g/mol
Exact Mass241.99
IUPAC Name4-bromo-3-hydroxy-1-phenylbutan-1-one
SMILESO=C(CC(O)CBr)c1ccccc1
InChIInChI=1S/C10H11BrO2/c11-7-9(12)6-10(13)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2
InChIKeyLLNQDUVYXOXVFP-UHFFFAOYSA-N
XLogP2.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 52.02
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

(3R,5S)-3,5-dihydroxy-1,7-diphenylheptane-1,7-dione
CID 57327357
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
[(2S)-3-bromo-2-hydroxypropyl] benzoate
CID 102158882
[(2R)-3-bromo-2-hydroxypropyl] benzoate
CID 102180802
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate
CID 45113502
3-hydroxy-1-phenyloctan-1-one
CID 11127809
2-bromo-1-phenylethanone;hydrochloride
CID 172844250
benzyl (3S)-4-bromo-3-hydroxybutanoate
CID 141383144
bromomethane;2-bromo-1-phenylethanone;ethane
CID 90907138
3,4-dimethyl-1-phenylpentan-1-one
CID 24976524
2-bromo-1,3,5-triphenylpentane-1,5-dione
CID 13250146

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-hydroxy-1-phenylbutan-1-one?
The IUPAC name of 4-bromo-3-hydroxy-1-phenylbutan-1-one (CID 13032297) is 4-bromo-3-hydroxy-1-phenylbutan-1-one.
What is the SMILES notation for 4-bromo-3-hydroxy-1-phenylbutan-1-one?
The canonical SMILES for 4-bromo-3-hydroxy-1-phenylbutan-1-one is O=C(CC(O)CBr)c1ccccc1.
What is the InChIKey of 4-bromo-3-hydroxy-1-phenylbutan-1-one?
The InChIKey is LLNQDUVYXOXVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2/c11-7-9(12)6-10(13)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2.
What are the key properties of 4-bromo-3-hydroxy-1-phenylbutan-1-one?
4-bromo-3-hydroxy-1-phenylbutan-1-one has a molecular weight of 243.10 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-hydroxy-1-phenylbutan-1-one is sourced from PubChem (CID 13032297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).