(1-ethoxycarbonyl-4H-pyridin-4-yl)phosphonic acid

C8H12NO5P — CID 154450847

IUPAC(1-ethoxycarbonyl-4H-pyridin-4-yl)phosphonic acid
SMILESCCOC(=O)N1C=CC(P(=O)(O)O)C=C1
InChIInChI=1S/C8H12NO5P/c1-2-14-8(10)9-5-3-7(4-6-9)15(11,12)13/h3-7H,2H2,1H3,(H2,11,12,13)
InChIKeyWMLCPIUKKYRGNU-UHFFFAOYSA-N
MW233.16 g/mol
LogP1.03
Rot. Bonds2

About (1-ethoxycarbonyl-4H-pyridin-4-yl)phosphonic acid

(1-ethoxycarbonyl-4H-pyridin-4-yl)phosphonic acid (PubChem CID 154450847) has the molecular formula C8H12NO5P and a molecular weight of 233.16 g/mol. Its IUPAC name is (1-ethoxycarbonyl-4H-pyridin-4-yl)phosphonic acid.

Molecular Properties

Compound Name(1-ethoxycarbonyl-4H-pyridin-4-yl)phosphonic acid
PubChem CID154450847
Molecular FormulaC8H12NO5P
Molecular Weight233.16 g/mol
Exact Mass233.05
IUPAC Name(1-ethoxycarbonyl-4H-pyridin-4-yl)phosphonic acid
SMILESCCOC(=O)N1C=CC(P(=O)(O)O)C=C1
InChIInChI=1S/C8H12NO5P/c1-2-14-8(10)9-5-3-7(4-6-9)15(11,12)13/h3-7H,2H2,1H3,(H2,11,12,13)
InChIKeyWMLCPIUKKYRGNU-UHFFFAOYSA-N
XLogP1.03
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.16
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1-ethoxycarbonyl-4H-pyridin-4-yl)phosphonic acid 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 (1-ethoxycarbonyl-4H-pyridin-4-yl)phosphonic acid?
The IUPAC name of (1-ethoxycarbonyl-4H-pyridin-4-yl)phosphonic acid (CID 154450847) is (1-ethoxycarbonyl-4H-pyridin-4-yl)phosphonic acid.
What is the SMILES notation for (1-ethoxycarbonyl-4H-pyridin-4-yl)phosphonic acid?
The canonical SMILES for (1-ethoxycarbonyl-4H-pyridin-4-yl)phosphonic acid is CCOC(=O)N1C=CC(P(=O)(O)O)C=C1.
What is the InChIKey of (1-ethoxycarbonyl-4H-pyridin-4-yl)phosphonic acid?
The InChIKey is WMLCPIUKKYRGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12NO5P/c1-2-14-8(10)9-5-3-7(4-6-9)15(11,12)13/h3-7H,2H2,1H3,(H2,11,12,13).
What are the key properties of (1-ethoxycarbonyl-4H-pyridin-4-yl)phosphonic acid?
(1-ethoxycarbonyl-4H-pyridin-4-yl)phosphonic acid has a molecular weight of 233.16 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxycarbonyl-4H-pyridin-4-yl)phosphonic acid is sourced from PubChem (CID 154450847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).