ethyl 4-diethoxyphosphoryl-4H-pyridine-1-carboxylate

C12H20NO5P — CID 15573726

IUPACethyl 4-diethoxyphosphoryl-4H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC(P(=O)(OCC)OCC)C=C1
InChIInChI=1S/C12H20NO5P/c1-4-16-12(14)13-9-7-11(8-10-13)19(15,17-5-2)18-6-3/h7-11H,4-6H2,1-3H3
InChIKeyJFKSUBGKLNCNAF-UHFFFAOYSA-N
MW289.27 g/mol
LogP3.12
Rot. Bonds6

About ethyl 4-diethoxyphosphoryl-4H-pyridine-1-carboxylate

ethyl 4-diethoxyphosphoryl-4H-pyridine-1-carboxylate (PubChem CID 15573726) has the molecular formula C12H20NO5P and a molecular weight of 289.27 g/mol. Its IUPAC name is ethyl 4-diethoxyphosphoryl-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-diethoxyphosphoryl-4H-pyridine-1-carboxylate
PubChem CID15573726
Molecular FormulaC12H20NO5P
Molecular Weight289.27 g/mol
Exact Mass289.11
IUPAC Nameethyl 4-diethoxyphosphoryl-4H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC(P(=O)(OCC)OCC)C=C1
InChIInChI=1S/C12H20NO5P/c1-4-16-12(14)13-9-7-11(8-10-13)19(15,17-5-2)18-6-3/h7-11H,4-6H2,1-3H3
InChIKeyJFKSUBGKLNCNAF-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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-diethoxyphosphoryl-4H-pyridine-1-carboxylate?
The IUPAC name of ethyl 4-diethoxyphosphoryl-4H-pyridine-1-carboxylate (CID 15573726) is ethyl 4-diethoxyphosphoryl-4H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 4-diethoxyphosphoryl-4H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 4-diethoxyphosphoryl-4H-pyridine-1-carboxylate is CCOC(=O)N1C=CC(P(=O)(OCC)OCC)C=C1.
What is the InChIKey of ethyl 4-diethoxyphosphoryl-4H-pyridine-1-carboxylate?
The InChIKey is JFKSUBGKLNCNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO5P/c1-4-16-12(14)13-9-7-11(8-10-13)19(15,17-5-2)18-6-3/h7-11H,4-6H2,1-3H3.
What are the key properties of ethyl 4-diethoxyphosphoryl-4H-pyridine-1-carboxylate?
ethyl 4-diethoxyphosphoryl-4H-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 4-diethoxyphosphoryl-4H-pyridine-1-carboxylate is sourced from PubChem (CID 15573726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).