1-bromo-1-diethoxyphosphorylethene

C6H12BrO3P — CID 10466936

IUPAC1-bromo-1-diethoxyphosphorylethene
SMILESC=C(Br)P(=O)(OCC)OCC
InChIInChI=1S/C6H12BrO3P/c1-4-9-11(8,6(3)7)10-5-2/h3-5H2,1-2H3
InChIKeySQMBBBWHQORDNI-UHFFFAOYSA-N
MW243.04 g/mol
LogP3.12
Rot. Bonds5

About 1-bromo-1-diethoxyphosphorylethene

1-bromo-1-diethoxyphosphorylethene (PubChem CID 10466936) has the molecular formula C6H12BrO3P and a molecular weight of 243.04 g/mol. Its IUPAC name is 1-bromo-1-diethoxyphosphorylethene.

Molecular Properties

Compound Name1-bromo-1-diethoxyphosphorylethene
PubChem CID10466936
Molecular FormulaC6H12BrO3P
Molecular Weight243.04 g/mol
Exact Mass241.97
IUPAC Name1-bromo-1-diethoxyphosphorylethene
SMILESC=C(Br)P(=O)(OCC)OCC
InChIInChI=1S/C6H12BrO3P/c1-4-9-11(8,6(3)7)10-5-2/h3-5H2,1-2H3
InChIKeySQMBBBWHQORDNI-UHFFFAOYSA-N
XLogP3.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.04
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-bromo-1-diethoxyphosphorylethene 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 1-bromo-1-diethoxyphosphorylethene?
The IUPAC name of 1-bromo-1-diethoxyphosphorylethene (CID 10466936) is 1-bromo-1-diethoxyphosphorylethene.
What is the SMILES notation for 1-bromo-1-diethoxyphosphorylethene?
The canonical SMILES for 1-bromo-1-diethoxyphosphorylethene is C=C(Br)P(=O)(OCC)OCC.
What is the InChIKey of 1-bromo-1-diethoxyphosphorylethene?
The InChIKey is SQMBBBWHQORDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrO3P/c1-4-9-11(8,6(3)7)10-5-2/h3-5H2,1-2H3.
What are the key properties of 1-bromo-1-diethoxyphosphorylethene?
1-bromo-1-diethoxyphosphorylethene has a molecular weight of 243.04 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-diethoxyphosphorylethene is sourced from PubChem (CID 10466936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).