(1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)-hydroxy-oxophosphanium

C12H19NO4P+ — CID 67873718

IUPAC(1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)-hydroxy-oxophosphanium
SMILESCCOC(=O)N1C=CC([P+](=O)O)C(CC)=C1CC
InChIInChI=1S/C12H18NO4P/c1-4-9-10(5-2)13(12(14)17-6-3)8-7-11(9)18(15)16/h7-8,11H,4-6H2,1-3H3/p+1
InChIKeyXXZYEEDOLSYRNG-UHFFFAOYSA-O
MW272.26 g/mol
LogP3.15
Rot. Bonds4

About (1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)-hydroxy-oxophosphanium

(1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)-hydroxy-oxophosphanium (PubChem CID 67873718) has the molecular formula C12H19NO4P+ and a molecular weight of 272.26 g/mol. Its IUPAC name is (1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)-hydroxy-oxophosphanium.

Molecular Properties

Compound Name(1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)-hydroxy-oxophosphanium
PubChem CID67873718
Molecular FormulaC12H19NO4P+
Molecular Weight272.26 g/mol
Exact Mass272.10
IUPAC Name(1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)-hydroxy-oxophosphanium
SMILESCCOC(=O)N1C=CC([P+](=O)O)C(CC)=C1CC
InChIInChI=1S/C12H18NO4P/c1-4-9-10(5-2)13(12(14)17-6-3)8-7-11(9)18(15)16/h7-8,11H,4-6H2,1-3H3/p+1
InChIKeyXXZYEEDOLSYRNG-UHFFFAOYSA-O
XLogP3.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)-hydroxy-oxophosphanium?
The IUPAC name of (1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)-hydroxy-oxophosphanium (CID 67873718) is (1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)-hydroxy-oxophosphanium.
What is the SMILES notation for (1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)-hydroxy-oxophosphanium?
The canonical SMILES for (1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)-hydroxy-oxophosphanium is CCOC(=O)N1C=CC([P+](=O)O)C(CC)=C1CC.
What is the InChIKey of (1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)-hydroxy-oxophosphanium?
The InChIKey is XXZYEEDOLSYRNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18NO4P/c1-4-9-10(5-2)13(12(14)17-6-3)8-7-11(9)18(15)16/h7-8,11H,4-6H2,1-3H3/p+1.
What are the key properties of (1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)-hydroxy-oxophosphanium?
(1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)-hydroxy-oxophosphanium has a molecular weight of 272.26 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)-hydroxy-oxophosphanium is sourced from PubChem (CID 67873718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).