1-(4-bromophenyl)-2-prop-2-enoxyethanone

C11H11BrO2 — CID 62030798

IUPAC1-(4-bromophenyl)-2-prop-2-enoxyethanone
SMILESC=CCOCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrO2/c1-2-7-14-8-11(13)9-3-5-10(12)6-4-9/h2-6H,1,7-8H2
InChIKeyXEVJLWYAJZZHQA-UHFFFAOYSA-N
MW255.11 g/mol
LogP2.83
Rot. Bonds5

About 1-(4-bromophenyl)-2-prop-2-enoxyethanone

1-(4-bromophenyl)-2-prop-2-enoxyethanone (PubChem CID 62030798) has the molecular formula C11H11BrO2 and a molecular weight of 255.11 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-prop-2-enoxyethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-prop-2-enoxyethanone
PubChem CID62030798
Molecular FormulaC11H11BrO2
Molecular Weight255.11 g/mol
Exact Mass253.99
IUPAC Name1-(4-bromophenyl)-2-prop-2-enoxyethanone
SMILESC=CCOCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrO2/c1-2-7-14-8-11(13)9-3-5-10(12)6-4-9/h2-6H,1,7-8H2
InChIKeyXEVJLWYAJZZHQA-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-bromophenyl)-2-prop-2-enoxyethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-prop-2-enoxyethanone?
The IUPAC name of 1-(4-bromophenyl)-2-prop-2-enoxyethanone (CID 62030798) is 1-(4-bromophenyl)-2-prop-2-enoxyethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-prop-2-enoxyethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-prop-2-enoxyethanone is C=CCOCC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-prop-2-enoxyethanone?
The InChIKey is XEVJLWYAJZZHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO2/c1-2-7-14-8-11(13)9-3-5-10(12)6-4-9/h2-6H,1,7-8H2.
What are the key properties of 1-(4-bromophenyl)-2-prop-2-enoxyethanone?
1-(4-bromophenyl)-2-prop-2-enoxyethanone has a molecular weight of 255.11 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-prop-2-enoxyethanone is sourced from PubChem (CID 62030798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).