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

C5H6BrN3O2 — CID 6039555

IUPAC2-bromoethyl (E)-3-azidoprop-2-enoate
SMILES[N-]=[N+]=N/C=C/C(=O)OCCBr
InChIInChI=1S/C5H6BrN3O2/c6-2-4-11-5(10)1-3-8-9-7/h1,3H,2,4H2/b3-1+
InChIKeyAKIYUJWNPUDUAA-HNQUOIGGSA-N
MW220.03 g/mol
LogP1.75
Rot. Bonds4

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 Name2-bromoethyl (E)-3-azidoprop-2-enoate
PubChem CID6039555
Molecular FormulaC5H6BrN3O2
Molecular Weight220.03 g/mol
Exact Mass218.96
IUPAC Name2-bromoethyl (E)-3-azidoprop-2-enoate
SMILES[N-]=[N+]=N/C=C/C(=O)OCCBr
InChIInChI=1S/C5H6BrN3O2/c6-2-4-11-5(10)1-3-8-9-7/h1,3H,2,4H2/b3-1+
InChIKeyAKIYUJWNPUDUAA-HNQUOIGGSA-N
XLogP1.75
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.03
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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