ethyl 4-dimethoxyphosphoryl-4H-pyridine-1-carboxylate

C10H16NO5P — CID 15573725

IUPACethyl 4-dimethoxyphosphoryl-4H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC(P(=O)(OC)OC)C=C1
InChIInChI=1S/C10H16NO5P/c1-4-16-10(12)11-7-5-9(6-8-11)17(13,14-2)15-3/h5-9H,4H2,1-3H3
InChIKeyYOJIJOBBXVVSIB-UHFFFAOYSA-N
MW261.21 g/mol
LogP2.34
Rot. Bonds4

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

ethyl 4-dimethoxyphosphoryl-4H-pyridine-1-carboxylate (PubChem CID 15573725) has the molecular formula C10H16NO5P and a molecular weight of 261.21 g/mol. Its IUPAC name is ethyl 4-dimethoxyphosphoryl-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-dimethoxyphosphoryl-4H-pyridine-1-carboxylate
PubChem CID15573725
Molecular FormulaC10H16NO5P
Molecular Weight261.21 g/mol
Exact Mass261.08
IUPAC Nameethyl 4-dimethoxyphosphoryl-4H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC(P(=O)(OC)OC)C=C1
InChIInChI=1S/C10H16NO5P/c1-4-16-10(12)11-7-5-9(6-8-11)17(13,14-2)15-3/h5-9H,4H2,1-3H3
InChIKeyYOJIJOBBXVVSIB-UHFFFAOYSA-N
XLogP2.34
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 52.34
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-dimethoxyphosphoryl-4H-pyridine-1-carboxylate?
The IUPAC name of ethyl 4-dimethoxyphosphoryl-4H-pyridine-1-carboxylate (CID 15573725) is ethyl 4-dimethoxyphosphoryl-4H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 4-dimethoxyphosphoryl-4H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 4-dimethoxyphosphoryl-4H-pyridine-1-carboxylate is CCOC(=O)N1C=CC(P(=O)(OC)OC)C=C1.
What is the InChIKey of ethyl 4-dimethoxyphosphoryl-4H-pyridine-1-carboxylate?
The InChIKey is YOJIJOBBXVVSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16NO5P/c1-4-16-10(12)11-7-5-9(6-8-11)17(13,14-2)15-3/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 4-dimethoxyphosphoryl-4H-pyridine-1-carboxylate?
ethyl 4-dimethoxyphosphoryl-4H-pyridine-1-carboxylate has a molecular weight of 261.21 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-dimethoxyphosphoryl-4H-pyridine-1-carboxylate is sourced from PubChem (CID 15573725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).