Bromebric acid

C₁₁H₉BrO₄ — CID 5358572

About Bromebric acid

Bromebric acid (PubChem CID 5358572) has the molecular formula C₁₁H₉BrO₄ and a molecular weight of 285.09 g/mol. Its IUPAC name is (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: Bromebric acid
• PubChem CID: 5358572
• Molecular Formula: C₁₁H₉BrO₄
• Molecular Weight: 285.09 g/mol
• Exact Mass: 283.97
• IUPAC Name: (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
• SMILES: COc1ccc(C(=O)/C(Br)=C\C(=O)O)cc1
• InChI: InChI=1S/C11H9BrO4/c1-16-8-4-2-7(3-5-8)11(15)9(12)6-10(13)14/h2-6H,1H3,(H,13,14)/b9-6+
• InChIKey: UPZFHUODAYGHDZ-RMKNXTFCSA-N
• XLogP: 2.24
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	285.09
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Bromebric acid?

The IUPAC name of Bromebric acid (CID 5358572) is (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid.

What is the SMILES notation for Bromebric acid?

The canonical SMILES for Bromebric acid is COc1ccc(C(=O)/C(Br)=C\C(=O)O)cc1.

What is the InChIKey of Bromebric acid?

The InChIKey is UPZFHUODAYGHDZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H9BrO4/c1-16-8-4-2-7(3-5-8)11(15)9(12)6-10(13)14/h2-6H,1H3,(H,13,14)/b9-6+.

What are the key properties of Bromebric acid?

Bromebric acid has a molecular weight of 285.09 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Bromebric acid is sourced from PubChem (CID 5358572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5358572 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 400 — approved-drug record (CC BY-SA 4.0)

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