1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene

C6H9Cl2O3P — CID 85443400

IUPAC1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene
SMILESC=C(C(Cl)=CCl)P(=O)(OC)OC
InChIInChI=1S/C6H9Cl2O3P/c1-5(6(8)4-7)12(9,10-2)11-3/h4H,1H2,2-3H3
InChIKeyAJBFTFGMXLMQDG-UHFFFAOYSA-N
MW231.01 g/mol
LogP3.31
Rot. Bonds4

About 1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene

1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene (PubChem CID 85443400) has the molecular formula C6H9Cl2O3P and a molecular weight of 231.01 g/mol. Its IUPAC name is 1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene.

Molecular Properties

Compound Name1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene
PubChem CID85443400
Molecular FormulaC6H9Cl2O3P
Molecular Weight231.01 g/mol
Exact Mass229.97
IUPAC Name1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene
SMILESC=C(C(Cl)=CCl)P(=O)(OC)OC
InChIInChI=1S/C6H9Cl2O3P/c1-5(6(8)4-7)12(9,10-2)11-3/h4H,1H2,2-3H3
InChIKeyAJBFTFGMXLMQDG-UHFFFAOYSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.01
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene 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 1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene?
The IUPAC name of 1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene (CID 85443400) is 1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene.
What is the SMILES notation for 1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene?
The canonical SMILES for 1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene is C=C(C(Cl)=CCl)P(=O)(OC)OC.
What is the InChIKey of 1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene?
The InChIKey is AJBFTFGMXLMQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl2O3P/c1-5(6(8)4-7)12(9,10-2)11-3/h4H,1H2,2-3H3.
What are the key properties of 1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene?
1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene has a molecular weight of 231.01 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene is sourced from PubChem (CID 85443400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).