2-(diethoxyphosphorylmethyl)-5-methylpyrrol-1-ide

C10H17NO3P- — CID 101393295

IUPAC2-(diethoxyphosphorylmethyl)-5-methylpyrrol-1-ide
SMILESCCOP(=O)(Cc1ccc(C)[n-]1)OCC
InChIInChI=1S/C10H17NO3P/c1-4-13-15(12,14-5-2)8-10-7-6-9(3)11-10/h6-7H,4-5,8H2,1-3H3/q-1
InChIKeyCLJUBHIEILPVGM-UHFFFAOYSA-N
MW230.22 g/mol
LogP2.72
Rot. Bonds6

About 2-(diethoxyphosphorylmethyl)-5-methylpyrrol-1-ide

2-(diethoxyphosphorylmethyl)-5-methylpyrrol-1-ide (PubChem CID 101393295) has the molecular formula C10H17NO3P- and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-(diethoxyphosphorylmethyl)-5-methylpyrrol-1-ide.

Molecular Properties

Compound Name2-(diethoxyphosphorylmethyl)-5-methylpyrrol-1-ide
PubChem CID101393295
Molecular FormulaC10H17NO3P-
Molecular Weight230.22 g/mol
Exact Mass230.10
IUPAC Name2-(diethoxyphosphorylmethyl)-5-methylpyrrol-1-ide
SMILESCCOP(=O)(Cc1ccc(C)[n-]1)OCC
InChIInChI=1S/C10H17NO3P/c1-4-13-15(12,14-5-2)8-10-7-6-9(3)11-10/h6-7H,4-5,8H2,1-3H3/q-1
InChIKeyCLJUBHIEILPVGM-UHFFFAOYSA-N
XLogP2.72
TPSA49.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(diethoxyphosphorylmethyl)-5-methylpyrrol-1-ide?
The IUPAC name of 2-(diethoxyphosphorylmethyl)-5-methylpyrrol-1-ide (CID 101393295) is 2-(diethoxyphosphorylmethyl)-5-methylpyrrol-1-ide.
What is the SMILES notation for 2-(diethoxyphosphorylmethyl)-5-methylpyrrol-1-ide?
The canonical SMILES for 2-(diethoxyphosphorylmethyl)-5-methylpyrrol-1-ide is CCOP(=O)(Cc1ccc(C)[n-]1)OCC.
What is the InChIKey of 2-(diethoxyphosphorylmethyl)-5-methylpyrrol-1-ide?
The InChIKey is CLJUBHIEILPVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3P/c1-4-13-15(12,14-5-2)8-10-7-6-9(3)11-10/h6-7H,4-5,8H2,1-3H3/q-1.
What are the key properties of 2-(diethoxyphosphorylmethyl)-5-methylpyrrol-1-ide?
2-(diethoxyphosphorylmethyl)-5-methylpyrrol-1-ide has a molecular weight of 230.22 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethoxyphosphorylmethyl)-5-methylpyrrol-1-ide is sourced from PubChem (CID 101393295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).