4-chloro-3-dimethoxyphosphorylbuta-1,2-diene

C6H10ClO3P — CID 23262893

IUPAC4-chloro-3-dimethoxyphosphorylbuta-1,2-diene
SMILESC=C=C(CCl)P(=O)(OC)OC
InChIInChI=1S/C6H10ClO3P/c1-4-6(5-7)11(8,9-2)10-3/h1,5H2,2-3H3
InChIKeyHVIDZLYJDUQXAU-UHFFFAOYSA-N
MW196.57 g/mol
LogP2.38
Rot. Bonds4

About 4-chloro-3-dimethoxyphosphorylbuta-1,2-diene

4-chloro-3-dimethoxyphosphorylbuta-1,2-diene (PubChem CID 23262893) has the molecular formula C6H10ClO3P and a molecular weight of 196.57 g/mol. Its IUPAC name is 4-chloro-3-dimethoxyphosphorylbuta-1,2-diene.

Molecular Properties

Compound Name4-chloro-3-dimethoxyphosphorylbuta-1,2-diene
PubChem CID23262893
Molecular FormulaC6H10ClO3P
Molecular Weight196.57 g/mol
Exact Mass196.01
IUPAC Name4-chloro-3-dimethoxyphosphorylbuta-1,2-diene
SMILESC=C=C(CCl)P(=O)(OC)OC
InChIInChI=1S/C6H10ClO3P/c1-4-6(5-7)11(8,9-2)10-3/h1,5H2,2-3H3
InChIKeyHVIDZLYJDUQXAU-UHFFFAOYSA-N
XLogP2.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.57
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-dimethoxyphosphorylbuta-1,2-diene?
The IUPAC name of 4-chloro-3-dimethoxyphosphorylbuta-1,2-diene (CID 23262893) is 4-chloro-3-dimethoxyphosphorylbuta-1,2-diene.
What is the SMILES notation for 4-chloro-3-dimethoxyphosphorylbuta-1,2-diene?
The canonical SMILES for 4-chloro-3-dimethoxyphosphorylbuta-1,2-diene is C=C=C(CCl)P(=O)(OC)OC.
What is the InChIKey of 4-chloro-3-dimethoxyphosphorylbuta-1,2-diene?
The InChIKey is HVIDZLYJDUQXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClO3P/c1-4-6(5-7)11(8,9-2)10-3/h1,5H2,2-3H3.
What are the key properties of 4-chloro-3-dimethoxyphosphorylbuta-1,2-diene?
4-chloro-3-dimethoxyphosphorylbuta-1,2-diene has a molecular weight of 196.57 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-dimethoxyphosphorylbuta-1,2-diene is sourced from PubChem (CID 23262893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).