1-[chloro(ethoxy)phosphoryl]prop-1-yne

C5H8ClO2P — CID 10975856

IUPAC1-[chloro(ethoxy)phosphoryl]prop-1-yne
SMILESCC#CP(=O)(Cl)OCC
InChIInChI=1S/C5H8ClO2P/c1-3-5-9(6,7)8-4-2/h4H2,1-2H3
InChIKeyWHXUTNITPSQCPJ-UHFFFAOYSA-N
MW166.54 g/mol
LogP2.44
Rot. Bonds2

About 1-[chloro(ethoxy)phosphoryl]prop-1-yne

1-[chloro(ethoxy)phosphoryl]prop-1-yne (PubChem CID 10975856) has the molecular formula C5H8ClO2P and a molecular weight of 166.54 g/mol. Its IUPAC name is 1-[chloro(ethoxy)phosphoryl]prop-1-yne.

Molecular Properties

Compound Name1-[chloro(ethoxy)phosphoryl]prop-1-yne
PubChem CID10975856
Molecular FormulaC5H8ClO2P
Molecular Weight166.54 g/mol
Exact Mass166.00
IUPAC Name1-[chloro(ethoxy)phosphoryl]prop-1-yne
SMILESCC#CP(=O)(Cl)OCC
InChIInChI=1S/C5H8ClO2P/c1-3-5-9(6,7)8-4-2/h4H2,1-2H3
InChIKeyWHXUTNITPSQCPJ-UHFFFAOYSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.54
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[chloro(ethoxy)phosphoryl]prop-1-yne?
The IUPAC name of 1-[chloro(ethoxy)phosphoryl]prop-1-yne (CID 10975856) is 1-[chloro(ethoxy)phosphoryl]prop-1-yne.
What is the SMILES notation for 1-[chloro(ethoxy)phosphoryl]prop-1-yne?
The canonical SMILES for 1-[chloro(ethoxy)phosphoryl]prop-1-yne is CC#CP(=O)(Cl)OCC.
What is the InChIKey of 1-[chloro(ethoxy)phosphoryl]prop-1-yne?
The InChIKey is WHXUTNITPSQCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClO2P/c1-3-5-9(6,7)8-4-2/h4H2,1-2H3.
What are the key properties of 1-[chloro(ethoxy)phosphoryl]prop-1-yne?
1-[chloro(ethoxy)phosphoryl]prop-1-yne has a molecular weight of 166.54 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro(ethoxy)phosphoryl]prop-1-yne is sourced from PubChem (CID 10975856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).