5-diethoxyphosphoryl-1-hydroxy-5-methyl-2H-pyrrole

C9H18NO4P — CID 91130015

IUPAC5-diethoxyphosphoryl-1-hydroxy-5-methyl-2H-pyrrole
SMILESCCOP(=O)(OCC)C1(C)C=CCN1O
InChIInChI=1S/C9H18NO4P/c1-4-13-15(12,14-5-2)9(3)7-6-8-10(9)11/h6-7,11H,4-5,8H2,1-3H3
InChIKeyPKUJPEOXRWOHBB-UHFFFAOYSA-N
MW235.22 g/mol
LogP2.23
Rot. Bonds5

About 5-diethoxyphosphoryl-1-hydroxy-5-methyl-2H-pyrrole

5-diethoxyphosphoryl-1-hydroxy-5-methyl-2H-pyrrole (PubChem CID 91130015) has the molecular formula C9H18NO4P and a molecular weight of 235.22 g/mol. Its IUPAC name is 5-diethoxyphosphoryl-1-hydroxy-5-methyl-2H-pyrrole.

Molecular Properties

Compound Name5-diethoxyphosphoryl-1-hydroxy-5-methyl-2H-pyrrole
PubChem CID91130015
Molecular FormulaC9H18NO4P
Molecular Weight235.22 g/mol
Exact Mass235.10
IUPAC Name5-diethoxyphosphoryl-1-hydroxy-5-methyl-2H-pyrrole
SMILESCCOP(=O)(OCC)C1(C)C=CCN1O
InChIInChI=1S/C9H18NO4P/c1-4-13-15(12,14-5-2)9(3)7-6-8-10(9)11/h6-7,11H,4-5,8H2,1-3H3
InChIKeyPKUJPEOXRWOHBB-UHFFFAOYSA-N
XLogP2.23
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-diethoxyphosphoryl-1-hydroxy-5-methyl-2H-pyrrole?
The IUPAC name of 5-diethoxyphosphoryl-1-hydroxy-5-methyl-2H-pyrrole (CID 91130015) is 5-diethoxyphosphoryl-1-hydroxy-5-methyl-2H-pyrrole.
What is the SMILES notation for 5-diethoxyphosphoryl-1-hydroxy-5-methyl-2H-pyrrole?
The canonical SMILES for 5-diethoxyphosphoryl-1-hydroxy-5-methyl-2H-pyrrole is CCOP(=O)(OCC)C1(C)C=CCN1O.
What is the InChIKey of 5-diethoxyphosphoryl-1-hydroxy-5-methyl-2H-pyrrole?
The InChIKey is PKUJPEOXRWOHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO4P/c1-4-13-15(12,14-5-2)9(3)7-6-8-10(9)11/h6-7,11H,4-5,8H2,1-3H3.
What are the key properties of 5-diethoxyphosphoryl-1-hydroxy-5-methyl-2H-pyrrole?
5-diethoxyphosphoryl-1-hydroxy-5-methyl-2H-pyrrole has a molecular weight of 235.22 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diethoxyphosphoryl-1-hydroxy-5-methyl-2H-pyrrole is sourced from PubChem (CID 91130015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).