ethyl 2-diethoxyphosphoryl-2H-pyridine-1-carboxylate

C12H20NO5P — CID 15573723

IUPACethyl 2-diethoxyphosphoryl-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC=CC1P(=O)(OCC)OCC
InChIInChI=1S/C12H20NO5P/c1-4-16-12(14)13-10-8-7-9-11(13)19(15,17-5-2)18-6-3/h7-11H,4-6H2,1-3H3
InChIKeyLYNSPPQXHNGXBQ-UHFFFAOYSA-N
MW289.27 g/mol
LogP3.12
Rot. Bonds6

About ethyl 2-diethoxyphosphoryl-2H-pyridine-1-carboxylate

ethyl 2-diethoxyphosphoryl-2H-pyridine-1-carboxylate (PubChem CID 15573723) has the molecular formula C12H20NO5P and a molecular weight of 289.27 g/mol. Its IUPAC name is ethyl 2-diethoxyphosphoryl-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-diethoxyphosphoryl-2H-pyridine-1-carboxylate
PubChem CID15573723
Molecular FormulaC12H20NO5P
Molecular Weight289.27 g/mol
Exact Mass289.11
IUPAC Nameethyl 2-diethoxyphosphoryl-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC=CC1P(=O)(OCC)OCC
InChIInChI=1S/C12H20NO5P/c1-4-16-12(14)13-10-8-7-9-11(13)19(15,17-5-2)18-6-3/h7-11H,4-6H2,1-3H3
InChIKeyLYNSPPQXHNGXBQ-UHFFFAOYSA-N
XLogP3.12
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-diethoxyphosphoryl-2H-pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diethoxyphosphoryl-2H-pyridine-1-carboxylate?
The IUPAC name of ethyl 2-diethoxyphosphoryl-2H-pyridine-1-carboxylate (CID 15573723) is ethyl 2-diethoxyphosphoryl-2H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 2-diethoxyphosphoryl-2H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 2-diethoxyphosphoryl-2H-pyridine-1-carboxylate is CCOC(=O)N1C=CC=CC1P(=O)(OCC)OCC.
What is the InChIKey of ethyl 2-diethoxyphosphoryl-2H-pyridine-1-carboxylate?
The InChIKey is LYNSPPQXHNGXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO5P/c1-4-16-12(14)13-10-8-7-9-11(13)19(15,17-5-2)18-6-3/h7-11H,4-6H2,1-3H3.
What are the key properties of ethyl 2-diethoxyphosphoryl-2H-pyridine-1-carboxylate?
ethyl 2-diethoxyphosphoryl-2H-pyridine-1-carboxylate has a molecular weight of 289.27 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diethoxyphosphoryl-2H-pyridine-1-carboxylate is sourced from PubChem (CID 15573723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).