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

C9H8BrClO2 — CID 118807508

IUPAC1-(2-bromo-5-hydroxyphenyl)-3-chloropropan-1-one
SMILESO=C(CCCl)c1cc(O)ccc1Br
InChIInChI=1S/C9H8BrClO2/c10-8-2-1-6(12)5-7(8)9(13)3-4-11/h1-2,5,12H,3-4H2
InChIKeyGEBZEBYQANMRST-UHFFFAOYSA-N
MW263.52 g/mol
LogP2.97
Rot. Bonds3

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

1-(2-bromo-5-hydroxyphenyl)-3-chloropropan-1-one (PubChem CID 118807508) has the molecular formula C9H8BrClO2 and a molecular weight of 263.52 g/mol. Its IUPAC name is 1-(2-bromo-5-hydroxyphenyl)-3-chloropropan-1-one.

Molecular Properties

Compound Name1-(2-bromo-5-hydroxyphenyl)-3-chloropropan-1-one
PubChem CID118807508
Molecular FormulaC9H8BrClO2
Molecular Weight263.52 g/mol
Exact Mass261.94
IUPAC Name1-(2-bromo-5-hydroxyphenyl)-3-chloropropan-1-one
SMILESO=C(CCCl)c1cc(O)ccc1Br
InChIInChI=1S/C9H8BrClO2/c10-8-2-1-6(12)5-7(8)9(13)3-4-11/h1-2,5,12H,3-4H2
InChIKeyGEBZEBYQANMRST-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
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

4-bromo-3-(3-chloropropanoyl)benzaldehyde
CID 134627856
2-amino-1-(2-bromo-5-hydroxyphenyl)ethanone
CID 83711359
2-[4-bromo-3-(3-chloropropanoyl)phenyl]acetic acid
CID 118799114
1-(5-bromo-2-hydroxyphenyl)-3-chloropropan-1-one
CID 130898167
1-(2-bromo-3-hydroxyphenyl)-3-chloropropan-1-one
CID 118801894
1-[2-bromo-4-(difluoromethyl)phenyl]-3-chloropropan-1-one
CID 119016324
1-[5-bromo-2-(difluoromethyl)phenyl]-3-chloropropan-1-one
CID 134629389
1-(2-bromo-4-ethylphenyl)-3-chloropropan-1-one
CID 118846965
1-(3-bromo-4-fluorophenyl)-3-chloropropan-1-one
CID 82122677
4-bromo-2-(3-chloropropanoyl)benzoic acid
CID 118800072
1-(4-bromo-2-sulfanylphenyl)-3-chloropropan-1-one
CID 118818951
5-bromo-6-(3-chloropropanoyl)-1,3-dimethylbenzimidazol-2-one
CID 104645862

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-hydroxyphenyl)-3-chloropropan-1-one?
The IUPAC name of 1-(2-bromo-5-hydroxyphenyl)-3-chloropropan-1-one (CID 118807508) is 1-(2-bromo-5-hydroxyphenyl)-3-chloropropan-1-one.
What is the SMILES notation for 1-(2-bromo-5-hydroxyphenyl)-3-chloropropan-1-one?
The canonical SMILES for 1-(2-bromo-5-hydroxyphenyl)-3-chloropropan-1-one is O=C(CCCl)c1cc(O)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-hydroxyphenyl)-3-chloropropan-1-one?
The InChIKey is GEBZEBYQANMRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO2/c10-8-2-1-6(12)5-7(8)9(13)3-4-11/h1-2,5,12H,3-4H2.
What are the key properties of 1-(2-bromo-5-hydroxyphenyl)-3-chloropropan-1-one?
1-(2-bromo-5-hydroxyphenyl)-3-chloropropan-1-one has a molecular weight of 263.52 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-hydroxyphenyl)-3-chloropropan-1-one is sourced from PubChem (CID 118807508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).