ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate

C12H14BrNO3 — CID 90010023

IUPACethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cnc(CC)c(Br)c1
InChIInChI=1S/C12H14BrNO3/c1-3-10-9(13)5-8(7-14-10)11(15)6-12(16)17-4-2/h5,7H,3-4,6H2,1-2H3
InChIKeyNEFOQGUQFLZIQH-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.54
Rot. Bonds5

About ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate

ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate (PubChem CID 90010023) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate
PubChem CID90010023
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Nameethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cnc(CC)c(Br)c1
InChIInChI=1S/C12H14BrNO3/c1-3-10-9(13)5-8(7-14-10)11(15)6-12(16)17-4-2/h5,7H,3-4,6H2,1-2H3
InChIKeyNEFOQGUQFLZIQH-UHFFFAOYSA-N
XLogP2.54
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate (CID 90010023) is ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1cnc(CC)c(Br)c1.
What is the InChIKey of ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate?
The InChIKey is NEFOQGUQFLZIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-3-10-9(13)5-8(7-14-10)11(15)6-12(16)17-4-2/h5,7H,3-4,6H2,1-2H3.
What are the key properties of ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate?
ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate has a molecular weight of 300.15 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate is sourced from PubChem (CID 90010023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).