ethyl 4-(3,5-dibromo-2-oxo-1-pyridinyl)-3-oxobutanoate

C11H11Br2NO4 — CID 113413565

IUPACethyl 4-(3,5-dibromo-2-oxo-1-pyridinyl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1cc(Br)cc(Br)c1=O
InChIInChI=1S/C11H11Br2NO4/c1-2-18-10(16)4-8(15)6-14-5-7(12)3-9(13)11(14)17/h3,5H,2,4,6H2,1H3
InChIKeyRXSSQWWHGPAJBU-UHFFFAOYSA-N
MW381.02 g/mol
LogP1.90
Rot. Bonds5

About ethyl 4-(3,5-dibromo-2-oxo-1-pyridinyl)-3-oxobutanoate

ethyl 4-(3,5-dibromo-2-oxo-1-pyridinyl)-3-oxobutanoate (PubChem CID 113413565) has the molecular formula C11H11Br2NO4 and a molecular weight of 381.02 g/mol. Its IUPAC name is ethyl 4-(3,5-dibromo-2-oxo-1-pyridinyl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(3,5-dibromo-2-oxo-1-pyridinyl)-3-oxobutanoate
PubChem CID113413565
Molecular FormulaC11H11Br2NO4
Molecular Weight381.02 g/mol
Exact Mass378.91
IUPAC Nameethyl 4-(3,5-dibromo-2-oxo-1-pyridinyl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1cc(Br)cc(Br)c1=O
InChIInChI=1S/C11H11Br2NO4/c1-2-18-10(16)4-8(15)6-14-5-7(12)3-9(13)11(14)17/h3,5H,2,4,6H2,1H3
InChIKeyRXSSQWWHGPAJBU-UHFFFAOYSA-N
XLogP1.90
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.02
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-(3,5-dibromo-2-oxo-1-pyridinyl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(3,5-dibromo-2-oxo-1-pyridinyl)-3-oxobutanoate (CID 113413565) is ethyl 4-(3,5-dibromo-2-oxo-1-pyridinyl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(3,5-dibromo-2-oxo-1-pyridinyl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(3,5-dibromo-2-oxo-1-pyridinyl)-3-oxobutanoate is CCOC(=O)CC(=O)Cn1cc(Br)cc(Br)c1=O.
What is the InChIKey of ethyl 4-(3,5-dibromo-2-oxo-1-pyridinyl)-3-oxobutanoate?
The InChIKey is RXSSQWWHGPAJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2NO4/c1-2-18-10(16)4-8(15)6-14-5-7(12)3-9(13)11(14)17/h3,5H,2,4,6H2,1H3.
What are the key properties of ethyl 4-(3,5-dibromo-2-oxo-1-pyridinyl)-3-oxobutanoate?
ethyl 4-(3,5-dibromo-2-oxo-1-pyridinyl)-3-oxobutanoate has a molecular weight of 381.02 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5-dibromo-2-oxo-1-pyridinyl)-3-oxobutanoate is sourced from PubChem (CID 113413565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).