2-bromoethyl (E)-3-azidoprop-2-enoate

C₅H₆BrN₃O₂ — CID 6039555

About 2-bromoethyl (E)-3-azidoprop-2-enoate

2-bromoethyl (E)-3-azidoprop-2-enoate (PubChem CID 6039555) has the molecular formula C₅H₆BrN₃O₂ and a molecular weight of 220.03 g/mol. Its IUPAC name is 2-bromoethyl (E)-3-azidoprop-2-enoate.

Molecular Properties

• Compound Name: 2-bromoethyl (E)-3-azidoprop-2-enoate
• PubChem CID: 6039555
• Molecular Formula: C₅H₆BrN₃O₂
• Molecular Weight: 220.03 g/mol
• Exact Mass: 218.96
• IUPAC Name: 2-bromoethyl (E)-3-azidoprop-2-enoate
• SMILES: [N-]=[N+]=N/C=C/C(=O)OCCBr
• InChI: InChI=1S/C5H6BrN3O2/c6-2-4-11-5(10)1-3-8-9-7/h1,3H,2,4H2/b3-1+
• InChIKey: AKIYUJWNPUDUAA-HNQUOIGGSA-N
• XLogP: 1.75
• TPSA: 75.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	220.03
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl (E)-3-azidoprop-2-enoate?

The IUPAC name of 2-bromoethyl (E)-3-azidoprop-2-enoate (CID 6039555) is 2-bromoethyl (E)-3-azidoprop-2-enoate.

What is the SMILES notation for 2-bromoethyl (E)-3-azidoprop-2-enoate?

The canonical SMILES for 2-bromoethyl (E)-3-azidoprop-2-enoate is [N-]=[N+]=N/C=C/C(=O)OCCBr.

What is the InChIKey of 2-bromoethyl (E)-3-azidoprop-2-enoate?

The InChIKey is AKIYUJWNPUDUAA-HNQUOIGGSA-N. The full InChI is InChI=1S/C5H6BrN3O2/c6-2-4-11-5(10)1-3-8-9-7/h1,3H,2,4H2/b3-1+.

What are the key properties of 2-bromoethyl (E)-3-azidoprop-2-enoate?

2-bromoethyl (E)-3-azidoprop-2-enoate has a molecular weight of 220.03 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromoethyl (E)-3-azidoprop-2-enoate is sourced from PubChem (CID 6039555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6039555 — identifiers, structure, computed properties (public domain)

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