(1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)phosphonic acid

C12H20NO5P — CID 67762432

IUPAC(1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)phosphonic acid
SMILESCCOC(=O)N1C=CC(P(=O)(O)O)C(CC)=C1CC
InChIInChI=1S/C12H20NO5P/c1-4-9-10(5-2)13(12(14)18-6-3)8-7-11(9)19(15,16)17/h7-8,11H,4-6H2,1-3H3,(H2,15,16,17)
InChIKeyXGRBAZWXGNXNSK-UHFFFAOYSA-N
MW289.27 g/mol
LogP2.59
Rot. Bonds4

About (1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)phosphonic acid

(1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)phosphonic acid (PubChem CID 67762432) has the molecular formula C12H20NO5P and a molecular weight of 289.27 g/mol. Its IUPAC name is (1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)phosphonic acid.

Molecular Properties

Compound Name(1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)phosphonic acid
PubChem CID67762432
Molecular FormulaC12H20NO5P
Molecular Weight289.27 g/mol
Exact Mass289.11
IUPAC Name(1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)phosphonic acid
SMILESCCOC(=O)N1C=CC(P(=O)(O)O)C(CC)=C1CC
InChIInChI=1S/C12H20NO5P/c1-4-9-10(5-2)13(12(14)18-6-3)8-7-11(9)19(15,16)17/h7-8,11H,4-6H2,1-3H3,(H2,15,16,17)
InChIKeyXGRBAZWXGNXNSK-UHFFFAOYSA-N
XLogP2.59
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 52.59
H-Bond Donors ≤ 52
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)phosphonic acid?
The IUPAC name of (1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)phosphonic acid (CID 67762432) is (1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)phosphonic acid.
What is the SMILES notation for (1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)phosphonic acid?
The canonical SMILES for (1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)phosphonic acid is CCOC(=O)N1C=CC(P(=O)(O)O)C(CC)=C1CC.
What is the InChIKey of (1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)phosphonic acid?
The InChIKey is XGRBAZWXGNXNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO5P/c1-4-9-10(5-2)13(12(14)18-6-3)8-7-11(9)19(15,16)17/h7-8,11H,4-6H2,1-3H3,(H2,15,16,17).
What are the key properties of (1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)phosphonic acid?
(1-ethoxycarbonyl-2,3-diethyl-4H-pyridin-4-yl)phosphonic acid has a molecular weight of 289.27 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 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)phosphonic acid is sourced from PubChem (CID 67762432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).