1-(4-bromophenyl)-1-hydroxypent-1-en-3-one

C11H11BrO2 — CID 671881

IUPAC1-(4-bromophenyl)-1-hydroxypent-1-en-3-one
SMILESCCC(=O)C=C(O)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrO2/c1-2-10(13)7-11(14)8-3-5-9(12)6-4-8/h3-7,14H,2H2,1H3
InChIKeyWUTPWMKGRHIWFZ-UHFFFAOYSA-N
MW255.11 g/mol
LogP3.33
Rot. Bonds3

About 1-(4-bromophenyl)-1-hydroxypent-1-en-3-one

1-(4-bromophenyl)-1-hydroxypent-1-en-3-one (PubChem CID 671881) has the molecular formula C11H11BrO2 and a molecular weight of 255.11 g/mol. Its IUPAC name is 1-(4-bromophenyl)-1-hydroxypent-1-en-3-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-1-hydroxypent-1-en-3-one
PubChem CID671881
Molecular FormulaC11H11BrO2
Molecular Weight255.11 g/mol
Exact Mass253.99
IUPAC Name1-(4-bromophenyl)-1-hydroxypent-1-en-3-one
SMILESCCC(=O)C=C(O)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrO2/c1-2-10(13)7-11(14)8-3-5-9(12)6-4-8/h3-7,14H,2H2,1H3
InChIKeyWUTPWMKGRHIWFZ-UHFFFAOYSA-N
XLogP3.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-1-hydroxypent-1-en-3-one?
The IUPAC name of 1-(4-bromophenyl)-1-hydroxypent-1-en-3-one (CID 671881) is 1-(4-bromophenyl)-1-hydroxypent-1-en-3-one.
What is the SMILES notation for 1-(4-bromophenyl)-1-hydroxypent-1-en-3-one?
The canonical SMILES for 1-(4-bromophenyl)-1-hydroxypent-1-en-3-one is CCC(=O)C=C(O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-1-hydroxypent-1-en-3-one?
The InChIKey is WUTPWMKGRHIWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO2/c1-2-10(13)7-11(14)8-3-5-9(12)6-4-8/h3-7,14H,2H2,1H3.
What are the key properties of 1-(4-bromophenyl)-1-hydroxypent-1-en-3-one?
1-(4-bromophenyl)-1-hydroxypent-1-en-3-one has a molecular weight of 255.11 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-1-hydroxypent-1-en-3-one is sourced from PubChem (CID 671881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).