About [(Z)-2-bromo-3-oxoprop-1-enyl]-dimethylazanium
[(Z)-2-bromo-3-oxoprop-1-enyl]-dimethylazanium (PubChem CID 58691596) has the molecular formula C5H9BrNO+
and a molecular weight of 179.04 g/mol. Its IUPAC name is [(Z)-2-bromo-3-oxoprop-1-enyl]-dimethylazanium.
Molecular Properties
| Compound Name | [(Z)-2-bromo-3-oxoprop-1-enyl]-dimethylazanium |
|---|
| PubChem CID | 58691596 |
|---|
| Molecular Formula | C5H9BrNO+ |
|---|
| Molecular Weight | 179.04 g/mol |
|---|
| Exact Mass | 177.99 |
|---|
| IUPAC Name | [(Z)-2-bromo-3-oxoprop-1-enyl]-dimethylazanium |
|---|
| SMILES | C[NH+](C)/C=C(\Br)C=O |
|---|
| InChI | InChI=1S/C5H8BrNO/c1-7(2)3-5(6)4-8/h3-4H,1-2H3/p+1/b5-3- |
|---|
| InChIKey | ACBSCWFIKSDJLP-HYXAFXHYSA-O |
|---|
| XLogP | -0.43 |
|---|
| TPSA | 21.51 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 1 |
|---|
| Rotatable Bonds | 2 |
|---|
| Heavy Atoms | 8 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 179.04 |
| LogP ≤ 5 | -0.43 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze [(Z)-2-bromo-3-oxoprop-1-enyl]-dimethylazanium 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 [(Z)-2-bromo-3-oxoprop-1-enyl]-dimethylazanium?
The IUPAC name of [(Z)-2-bromo-3-oxoprop-1-enyl]-dimethylazanium (CID 58691596) is [(Z)-2-bromo-3-oxoprop-1-enyl]-dimethylazanium.
What is the SMILES notation for [(Z)-2-bromo-3-oxoprop-1-enyl]-dimethylazanium?
The canonical SMILES for [(Z)-2-bromo-3-oxoprop-1-enyl]-dimethylazanium is C[NH+](C)/C=C(\Br)C=O.
What is the InChIKey of [(Z)-2-bromo-3-oxoprop-1-enyl]-dimethylazanium?
The InChIKey is ACBSCWFIKSDJLP-HYXAFXHYSA-O. The full InChI is InChI=1S/C5H8BrNO/c1-7(2)3-5(6)4-8/h3-4H,1-2H3/p+1/b5-3-.
What are the key properties of [(Z)-2-bromo-3-oxoprop-1-enyl]-dimethylazanium?
[(Z)-2-bromo-3-oxoprop-1-enyl]-dimethylazanium has a molecular weight of 179.04 g/mol, XLogP of -0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-bromo-3-oxoprop-1-enyl]-dimethylazanium is sourced from PubChem (CID 58691596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).