ethyl 2,6-dioxo-1-prop-2-enyl-3H-pyridine-4-carboxylate

C11H13NO4 — CID 12050763

IUPACethyl 2,6-dioxo-1-prop-2-enyl-3H-pyridine-4-carboxylate
SMILESC=CCN1C(=O)C=C(C(=O)OCC)CC1=O
InChIInChI=1S/C11H13NO4/c1-3-5-12-9(13)6-8(7-10(12)14)11(15)16-4-2/h3,6H,1,4-5,7H2,2H3
InChIKeyVUZQNGQKRFISOG-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.42
Rot. Bonds4

About ethyl 2,6-dioxo-1-prop-2-enyl-3H-pyridine-4-carboxylate

ethyl 2,6-dioxo-1-prop-2-enyl-3H-pyridine-4-carboxylate (PubChem CID 12050763) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is ethyl 2,6-dioxo-1-prop-2-enyl-3H-pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,6-dioxo-1-prop-2-enyl-3H-pyridine-4-carboxylate
PubChem CID12050763
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Nameethyl 2,6-dioxo-1-prop-2-enyl-3H-pyridine-4-carboxylate
SMILESC=CCN1C(=O)C=C(C(=O)OCC)CC1=O
InChIInChI=1S/C11H13NO4/c1-3-5-12-9(13)6-8(7-10(12)14)11(15)16-4-2/h3,6H,1,4-5,7H2,2H3
InChIKeyVUZQNGQKRFISOG-UHFFFAOYSA-N
XLogP0.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dioxo-1-prop-2-enyl-3H-pyridine-4-carboxylate?
The IUPAC name of ethyl 2,6-dioxo-1-prop-2-enyl-3H-pyridine-4-carboxylate (CID 12050763) is ethyl 2,6-dioxo-1-prop-2-enyl-3H-pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2,6-dioxo-1-prop-2-enyl-3H-pyridine-4-carboxylate?
The canonical SMILES for ethyl 2,6-dioxo-1-prop-2-enyl-3H-pyridine-4-carboxylate is C=CCN1C(=O)C=C(C(=O)OCC)CC1=O.
What is the InChIKey of ethyl 2,6-dioxo-1-prop-2-enyl-3H-pyridine-4-carboxylate?
The InChIKey is VUZQNGQKRFISOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-3-5-12-9(13)6-8(7-10(12)14)11(15)16-4-2/h3,6H,1,4-5,7H2,2H3.
What are the key properties of ethyl 2,6-dioxo-1-prop-2-enyl-3H-pyridine-4-carboxylate?
ethyl 2,6-dioxo-1-prop-2-enyl-3H-pyridine-4-carboxylate has a molecular weight of 223.23 g/mol, XLogP of 0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dioxo-1-prop-2-enyl-3H-pyridine-4-carboxylate is sourced from PubChem (CID 12050763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).