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

C₁₁H₁₁BrO₂ — CID 62030798

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 Name: 1-(4-bromophenyl)-2-prop-2-enoxyethanone
• PubChem CID: 62030798
• Molecular Formula: C₁₁H₁₁BrO₂
• Molecular Weight: 255.11 g/mol
• Exact Mass: 253.99
• IUPAC Name: 1-(4-bromophenyl)-2-prop-2-enoxyethanone
• SMILES: C=CCOCC(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C11H11BrO2/c1-2-7-14-8-11(13)9-3-5-10(12)6-4-9/h2-6H,1,7-8H2
• InChIKey: XEVJLWYAJZZHQA-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	255.11
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 62030798 — identifiers, structure, computed properties (public domain)

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