1-[4-(2-bromoethyl)phenyl]but-3-en-1-one

C12H13BrO — CID 166519644

IUPAC1-[4-(2-bromoethyl)phenyl]but-3-en-1-one
SMILESC=CCC(=O)c1ccc(CCBr)cc1
InChIInChI=1S/C12H13BrO/c1-2-3-12(14)11-6-4-10(5-7-11)8-9-13/h2,4-7H,1,3,8-9H2
InChIKeyHKLBAPYZKMWNFG-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.38
Rot. Bonds5

About 1-[4-(2-bromoethyl)phenyl]but-3-en-1-one

1-[4-(2-bromoethyl)phenyl]but-3-en-1-one (PubChem CID 166519644) has the molecular formula C12H13BrO and a molecular weight of 253.14 g/mol. Its IUPAC name is 1-[4-(2-bromoethyl)phenyl]but-3-en-1-one.

Molecular Properties

Compound Name1-[4-(2-bromoethyl)phenyl]but-3-en-1-one
PubChem CID166519644
Molecular FormulaC12H13BrO
Molecular Weight253.14 g/mol
Exact Mass252.01
IUPAC Name1-[4-(2-bromoethyl)phenyl]but-3-en-1-one
SMILESC=CCC(=O)c1ccc(CCBr)cc1
InChIInChI=1S/C12H13BrO/c1-2-3-12(14)11-6-4-10(5-7-11)8-9-13/h2,4-7H,1,3,8-9H2
InChIKeyHKLBAPYZKMWNFG-UHFFFAOYSA-N
XLogP3.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromoethyl)phenyl]but-3-en-1-one?
The IUPAC name of 1-[4-(2-bromoethyl)phenyl]but-3-en-1-one (CID 166519644) is 1-[4-(2-bromoethyl)phenyl]but-3-en-1-one.
What is the SMILES notation for 1-[4-(2-bromoethyl)phenyl]but-3-en-1-one?
The canonical SMILES for 1-[4-(2-bromoethyl)phenyl]but-3-en-1-one is C=CCC(=O)c1ccc(CCBr)cc1.
What is the InChIKey of 1-[4-(2-bromoethyl)phenyl]but-3-en-1-one?
The InChIKey is HKLBAPYZKMWNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO/c1-2-3-12(14)11-6-4-10(5-7-11)8-9-13/h2,4-7H,1,3,8-9H2.
What are the key properties of 1-[4-(2-bromoethyl)phenyl]but-3-en-1-one?
1-[4-(2-bromoethyl)phenyl]but-3-en-1-one has a molecular weight of 253.14 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromoethyl)phenyl]but-3-en-1-one is sourced from PubChem (CID 166519644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).