diethoxy(oxo)phosphanium;ethyl 4H-pyridine-1-carboxylate

C12H21NO5P+ — CID 67705497

IUPACdiethoxy(oxo)phosphanium;ethyl 4H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=CCC=C1.CCO[P+](=O)OCC
InChIInChI=1S/C8H11NO2.C4H10O3P/c1-2-11-8(10)9-6-4-3-5-7-9;1-3-6-8(5)7-4-2/h4-7H,2-3H2,1H3;3-4H2,1-2H3/q;+1
InChIKeyRUUDDYRNKQHJAX-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.59
Rot. Bonds5

About diethoxy(oxo)phosphanium;ethyl 4H-pyridine-1-carboxylate

diethoxy(oxo)phosphanium;ethyl 4H-pyridine-1-carboxylate (PubChem CID 67705497) has the molecular formula C12H21NO5P+ and a molecular weight of 290.28 g/mol. Its IUPAC name is diethoxy(oxo)phosphanium;ethyl 4H-pyridine-1-carboxylate.

Molecular Properties

Compound Namediethoxy(oxo)phosphanium;ethyl 4H-pyridine-1-carboxylate
PubChem CID67705497
Molecular FormulaC12H21NO5P+
Molecular Weight290.28 g/mol
Exact Mass290.12
IUPAC Namediethoxy(oxo)phosphanium;ethyl 4H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=CCC=C1.CCO[P+](=O)OCC
InChIInChI=1S/C8H11NO2.C4H10O3P/c1-2-11-8(10)9-6-4-3-5-7-9;1-3-6-8(5)7-4-2/h4-7H,2-3H2,1H3;3-4H2,1-2H3/q;+1
InChIKeyRUUDDYRNKQHJAX-UHFFFAOYSA-N
XLogP3.59
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethoxy(oxo)phosphanium;ethyl 4H-pyridine-1-carboxylate?
The IUPAC name of diethoxy(oxo)phosphanium;ethyl 4H-pyridine-1-carboxylate (CID 67705497) is diethoxy(oxo)phosphanium;ethyl 4H-pyridine-1-carboxylate.
What is the SMILES notation for diethoxy(oxo)phosphanium;ethyl 4H-pyridine-1-carboxylate?
The canonical SMILES for diethoxy(oxo)phosphanium;ethyl 4H-pyridine-1-carboxylate is CCOC(=O)N1C=CCC=C1.CCO[P+](=O)OCC.
What is the InChIKey of diethoxy(oxo)phosphanium;ethyl 4H-pyridine-1-carboxylate?
The InChIKey is RUUDDYRNKQHJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2.C4H10O3P/c1-2-11-8(10)9-6-4-3-5-7-9;1-3-6-8(5)7-4-2/h4-7H,2-3H2,1H3;3-4H2,1-2H3/q;+1.
What are the key properties of diethoxy(oxo)phosphanium;ethyl 4H-pyridine-1-carboxylate?
diethoxy(oxo)phosphanium;ethyl 4H-pyridine-1-carboxylate has a molecular weight of 290.28 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxy(oxo)phosphanium;ethyl 4H-pyridine-1-carboxylate is sourced from PubChem (CID 67705497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).