3-diethoxyphosphorylpyrrolidin-2-one;oxalyl dichloride

C10H16Cl2NO6P — CID 88508163

IUPAC3-diethoxyphosphorylpyrrolidin-2-one;oxalyl dichloride
SMILESCCOP(=O)(OCC)C1CCNC1=O.O=C(Cl)C(=O)Cl
InChIInChI=1S/C8H16NO4P.C2Cl2O2/c1-3-12-14(11,13-4-2)7-5-6-9-8(7)10;3-1(5)2(4)6/h7H,3-6H2,1-2H3,(H,9,10);
InChIKeyLTGFZQONWLOVFW-UHFFFAOYSA-N
MW348.12 g/mol
LogP1.66
Rot. Bonds6

About 3-diethoxyphosphorylpyrrolidin-2-one;oxalyl dichloride

3-diethoxyphosphorylpyrrolidin-2-one;oxalyl dichloride (PubChem CID 88508163) has the molecular formula C10H16Cl2NO6P and a molecular weight of 348.12 g/mol. Its IUPAC name is 3-diethoxyphosphorylpyrrolidin-2-one;oxalyl dichloride.

Molecular Properties

Compound Name3-diethoxyphosphorylpyrrolidin-2-one;oxalyl dichloride
PubChem CID88508163
Molecular FormulaC10H16Cl2NO6P
Molecular Weight348.12 g/mol
Exact Mass347.01
IUPAC Name3-diethoxyphosphorylpyrrolidin-2-one;oxalyl dichloride
SMILESCCOP(=O)(OCC)C1CCNC1=O.O=C(Cl)C(=O)Cl
InChIInChI=1S/C8H16NO4P.C2Cl2O2/c1-3-12-14(11,13-4-2)7-5-6-9-8(7)10;3-1(5)2(4)6/h7H,3-6H2,1-2H3,(H,9,10);
InChIKeyLTGFZQONWLOVFW-UHFFFAOYSA-N
XLogP1.66
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.12
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphorylpyrrolidin-2-one;oxalyl dichloride?
The IUPAC name of 3-diethoxyphosphorylpyrrolidin-2-one;oxalyl dichloride (CID 88508163) is 3-diethoxyphosphorylpyrrolidin-2-one;oxalyl dichloride.
What is the SMILES notation for 3-diethoxyphosphorylpyrrolidin-2-one;oxalyl dichloride?
The canonical SMILES for 3-diethoxyphosphorylpyrrolidin-2-one;oxalyl dichloride is CCOP(=O)(OCC)C1CCNC1=O.O=C(Cl)C(=O)Cl.
What is the InChIKey of 3-diethoxyphosphorylpyrrolidin-2-one;oxalyl dichloride?
The InChIKey is LTGFZQONWLOVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NO4P.C2Cl2O2/c1-3-12-14(11,13-4-2)7-5-6-9-8(7)10;3-1(5)2(4)6/h7H,3-6H2,1-2H3,(H,9,10);.
What are the key properties of 3-diethoxyphosphorylpyrrolidin-2-one;oxalyl dichloride?
3-diethoxyphosphorylpyrrolidin-2-one;oxalyl dichloride has a molecular weight of 348.12 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphorylpyrrolidin-2-one;oxalyl dichloride is sourced from PubChem (CID 88508163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).