4,6-bis(diethoxyphosphoryl)-1-methyl-4H-pyridine-3-carbonitrile

C15H26N2O6P2 — CID 102008496

IUPAC4,6-bis(diethoxyphosphoryl)-1-methyl-4H-pyridine-3-carbonitrile
SMILESCCOP(=O)(OCC)C1=CC(P(=O)(OCC)OCC)C(C#N)=CN1C
InChIInChI=1S/C15H26N2O6P2/c1-6-20-24(18,21-7-2)14-10-15(17(5)12-13(14)11-16)25(19,22-8-3)23-9-4/h10,12,14H,6-9H2,1-5H3
InChIKeyIFLFDUKYWOBMAY-UHFFFAOYSA-N
MW392.33 g/mol
LogP4.08
Rot. Bonds10

About 4,6-bis(diethoxyphosphoryl)-1-methyl-4H-pyridine-3-carbonitrile

4,6-bis(diethoxyphosphoryl)-1-methyl-4H-pyridine-3-carbonitrile (PubChem CID 102008496) has the molecular formula C15H26N2O6P2 and a molecular weight of 392.33 g/mol. Its IUPAC name is 4,6-bis(diethoxyphosphoryl)-1-methyl-4H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-bis(diethoxyphosphoryl)-1-methyl-4H-pyridine-3-carbonitrile
PubChem CID102008496
Molecular FormulaC15H26N2O6P2
Molecular Weight392.33 g/mol
Exact Mass392.13
IUPAC Name4,6-bis(diethoxyphosphoryl)-1-methyl-4H-pyridine-3-carbonitrile
SMILESCCOP(=O)(OCC)C1=CC(P(=O)(OCC)OCC)C(C#N)=CN1C
InChIInChI=1S/C15H26N2O6P2/c1-6-20-24(18,21-7-2)14-10-15(17(5)12-13(14)11-16)25(19,22-8-3)23-9-4/h10,12,14H,6-9H2,1-5H3
InChIKeyIFLFDUKYWOBMAY-UHFFFAOYSA-N
XLogP4.08
TPSA98.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(diethoxyphosphoryl)-1-methyl-4H-pyridine-3-carbonitrile?
The IUPAC name of 4,6-bis(diethoxyphosphoryl)-1-methyl-4H-pyridine-3-carbonitrile (CID 102008496) is 4,6-bis(diethoxyphosphoryl)-1-methyl-4H-pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-bis(diethoxyphosphoryl)-1-methyl-4H-pyridine-3-carbonitrile?
The canonical SMILES for 4,6-bis(diethoxyphosphoryl)-1-methyl-4H-pyridine-3-carbonitrile is CCOP(=O)(OCC)C1=CC(P(=O)(OCC)OCC)C(C#N)=CN1C.
What is the InChIKey of 4,6-bis(diethoxyphosphoryl)-1-methyl-4H-pyridine-3-carbonitrile?
The InChIKey is IFLFDUKYWOBMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O6P2/c1-6-20-24(18,21-7-2)14-10-15(17(5)12-13(14)11-16)25(19,22-8-3)23-9-4/h10,12,14H,6-9H2,1-5H3.
What are the key properties of 4,6-bis(diethoxyphosphoryl)-1-methyl-4H-pyridine-3-carbonitrile?
4,6-bis(diethoxyphosphoryl)-1-methyl-4H-pyridine-3-carbonitrile has a molecular weight of 392.33 g/mol, XLogP of 4.08, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(diethoxyphosphoryl)-1-methyl-4H-pyridine-3-carbonitrile is sourced from PubChem (CID 102008496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).