1-(3-bromo-5-hydroxyphenyl)-3-chloropropan-2-one

C9H8BrClO2 — CID 118815495

IUPAC1-(3-bromo-5-hydroxyphenyl)-3-chloropropan-2-one
SMILESO=C(CCl)Cc1cc(O)cc(Br)c1
InChIInChI=1S/C9H8BrClO2/c10-7-1-6(2-8(12)4-7)3-9(13)5-11/h1-2,4,12H,3,5H2
InChIKeyJIJUMGAZTBNBGS-UHFFFAOYSA-N
MW263.52 g/mol
LogP2.51
Rot. Bonds3

About 1-(3-bromo-5-hydroxyphenyl)-3-chloropropan-2-one

1-(3-bromo-5-hydroxyphenyl)-3-chloropropan-2-one (PubChem CID 118815495) has the molecular formula C9H8BrClO2 and a molecular weight of 263.52 g/mol. Its IUPAC name is 1-(3-bromo-5-hydroxyphenyl)-3-chloropropan-2-one.

Molecular Properties

Compound Name1-(3-bromo-5-hydroxyphenyl)-3-chloropropan-2-one
PubChem CID118815495
Molecular FormulaC9H8BrClO2
Molecular Weight263.52 g/mol
Exact Mass261.94
IUPAC Name1-(3-bromo-5-hydroxyphenyl)-3-chloropropan-2-one
SMILESO=C(CCl)Cc1cc(O)cc(Br)c1
InChIInChI=1S/C9H8BrClO2/c10-7-1-6(2-8(12)4-7)3-9(13)5-11/h1-2,4,12H,3,5H2
InChIKeyJIJUMGAZTBNBGS-UHFFFAOYSA-N
XLogP2.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.52
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-5-hydroxyphenyl)-3-chloropropan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromo-5-iodophenyl)-3-chloropropan-2-one
CID 130849333
3-bromo-5-(3-chloro-2-oxopropyl)benzonitrile
CID 118832341
ethyl 3-bromo-5-(3-chloro-2-oxopropyl)benzoate
CID 134632890
1-[3-amino-5-(bromomethyl)phenyl]-3-chloropropan-2-one
CID 118832362
1-(3-bromo-4-iodophenyl)-3-chloropropan-2-one
CID 118854825
1-[3-bromo-5-(chloromethyl)phenyl]propan-2-one
CID 131096497
1-(5-bromo-2-methylphenyl)-3-chloropropan-2-one
CID 130766659
ethyl 3-(3-bromo-5-hydroxyphenyl)propanoate
CID 134638917
1-(3-bromo-5-fluorophenyl)-3-(4-chlorophenyl)propan-2-one
CID 79702459
4-(3-bromophenyl)-1-chlorobutan-2-one
CID 39361872
1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 166641207
1-(4-amino-3-methylphenyl)-3-chloropropan-2-one
CID 118838029

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-hydroxyphenyl)-3-chloropropan-2-one?
The IUPAC name of 1-(3-bromo-5-hydroxyphenyl)-3-chloropropan-2-one (CID 118815495) is 1-(3-bromo-5-hydroxyphenyl)-3-chloropropan-2-one.
What is the SMILES notation for 1-(3-bromo-5-hydroxyphenyl)-3-chloropropan-2-one?
The canonical SMILES for 1-(3-bromo-5-hydroxyphenyl)-3-chloropropan-2-one is O=C(CCl)Cc1cc(O)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-hydroxyphenyl)-3-chloropropan-2-one?
The InChIKey is JIJUMGAZTBNBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO2/c10-7-1-6(2-8(12)4-7)3-9(13)5-11/h1-2,4,12H,3,5H2.
What are the key properties of 1-(3-bromo-5-hydroxyphenyl)-3-chloropropan-2-one?
1-(3-bromo-5-hydroxyphenyl)-3-chloropropan-2-one has a molecular weight of 263.52 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-hydroxyphenyl)-3-chloropropan-2-one is sourced from PubChem (CID 118815495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).