1-(2-bromophenyl)pent-4-en-2-one

C11H11BrO — CID 56930398

IUPAC1-(2-bromophenyl)pent-4-en-2-one
SMILESC=CCC(=O)Cc1ccccc1Br
InChIInChI=1S/C11H11BrO/c1-2-5-10(13)8-9-6-3-4-7-11(9)12/h2-4,6-7H,1,5,8H2
InChIKeyZCYYRMXFBFVUBS-UHFFFAOYSA-N
MW239.11 g/mol
LogP3.14
Rot. Bonds4

About 1-(2-bromophenyl)pent-4-en-2-one

1-(2-bromophenyl)pent-4-en-2-one (PubChem CID 56930398) has the molecular formula C11H11BrO and a molecular weight of 239.11 g/mol. Its IUPAC name is 1-(2-bromophenyl)pent-4-en-2-one.

Molecular Properties

Compound Name1-(2-bromophenyl)pent-4-en-2-one
PubChem CID56930398
Molecular FormulaC11H11BrO
Molecular Weight239.11 g/mol
Exact Mass238.00
IUPAC Name1-(2-bromophenyl)pent-4-en-2-one
SMILESC=CCC(=O)Cc1ccccc1Br
InChIInChI=1S/C11H11BrO/c1-2-5-10(13)8-9-6-3-4-7-11(9)12/h2-4,6-7H,1,5,8H2
InChIKeyZCYYRMXFBFVUBS-UHFFFAOYSA-N
XLogP3.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)pent-4-en-2-one?
The IUPAC name of 1-(2-bromophenyl)pent-4-en-2-one (CID 56930398) is 1-(2-bromophenyl)pent-4-en-2-one.
What is the SMILES notation for 1-(2-bromophenyl)pent-4-en-2-one?
The canonical SMILES for 1-(2-bromophenyl)pent-4-en-2-one is C=CCC(=O)Cc1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)pent-4-en-2-one?
The InChIKey is ZCYYRMXFBFVUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO/c1-2-5-10(13)8-9-6-3-4-7-11(9)12/h2-4,6-7H,1,5,8H2.
What are the key properties of 1-(2-bromophenyl)pent-4-en-2-one?
1-(2-bromophenyl)pent-4-en-2-one has a molecular weight of 239.11 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)pent-4-en-2-one is sourced from PubChem (CID 56930398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).