1-chloro-2-diethoxyphosphorylethyne

C6H10ClO3P — CID 12512933

IUPAC1-chloro-2-diethoxyphosphorylethyne
SMILESCCOP(=O)(C#CCl)OCC
InChIInChI=1S/C6H10ClO3P/c1-3-9-11(8,6-5-7)10-4-2/h3-4H2,1-2H3
InChIKeyNMWLXAQAGQTPLD-UHFFFAOYSA-N
MW196.57 g/mol
LogP2.41
Rot. Bonds4

About 1-chloro-2-diethoxyphosphorylethyne

1-chloro-2-diethoxyphosphorylethyne (PubChem CID 12512933) has the molecular formula C6H10ClO3P and a molecular weight of 196.57 g/mol. Its IUPAC name is 1-chloro-2-diethoxyphosphorylethyne.

Molecular Properties

Compound Name1-chloro-2-diethoxyphosphorylethyne
PubChem CID12512933
Molecular FormulaC6H10ClO3P
Molecular Weight196.57 g/mol
Exact Mass196.01
IUPAC Name1-chloro-2-diethoxyphosphorylethyne
SMILESCCOP(=O)(C#CCl)OCC
InChIInChI=1S/C6H10ClO3P/c1-3-9-11(8,6-5-7)10-4-2/h3-4H2,1-2H3
InChIKeyNMWLXAQAGQTPLD-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 25250
CID 25250
CID 70085
CID 70085
CID 76633
CID 76633
CID 10630760
CID 10630760
CID 11481045
CID 11481045
CID 11830457
CID 11830457
CID 12512934
CID 12512934
CID 14978789
CID 14978789
CID 85820526
CID 85820526
CID 129812589
CID 129812589
CID 10057783
CID 10057783
CID 10511718
CID 10511718

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-diethoxyphosphorylethyne?
The IUPAC name of 1-chloro-2-diethoxyphosphorylethyne (CID 12512933) is 1-chloro-2-diethoxyphosphorylethyne.
What is the SMILES notation for 1-chloro-2-diethoxyphosphorylethyne?
The canonical SMILES for 1-chloro-2-diethoxyphosphorylethyne is CCOP(=O)(C#CCl)OCC.
What is the InChIKey of 1-chloro-2-diethoxyphosphorylethyne?
The InChIKey is NMWLXAQAGQTPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClO3P/c1-3-9-11(8,6-5-7)10-4-2/h3-4H2,1-2H3.
What are the key properties of 1-chloro-2-diethoxyphosphorylethyne?
1-chloro-2-diethoxyphosphorylethyne has a molecular weight of 196.57 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-diethoxyphosphorylethyne is sourced from PubChem (CID 12512933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).