ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate

C11H9BrO4 — CID 132514672

IUPACethyl 3-(4-bromophenyl)-2,3-dioxopropanoate
SMILESCCOC(=O)C(=O)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H9BrO4/c1-2-16-11(15)10(14)9(13)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3
InChIKeyJUNWOMQWNJQWOF-UHFFFAOYSA-N
MW285.09 g/mol
LogP1.76
Rot. Bonds4

About ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate

ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate (PubChem CID 132514672) has the molecular formula C11H9BrO4 and a molecular weight of 285.09 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenyl)-2,3-dioxopropanoate
PubChem CID132514672
Molecular FormulaC11H9BrO4
Molecular Weight285.09 g/mol
Exact Mass283.97
IUPAC Nameethyl 3-(4-bromophenyl)-2,3-dioxopropanoate
SMILESCCOC(=O)C(=O)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H9BrO4/c1-2-16-11(15)10(14)9(13)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3
InChIKeyJUNWOMQWNJQWOF-UHFFFAOYSA-N
XLogP1.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-(4-bromophenyl)-3-fluoro-2-methyl-4-oxobut-2-enoate
CID 44605453
diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate
CID 135043315
ethyl 2-(4-bromophenyl)-2-diazoacetate
CID 53401259
ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
CID 11196819
ethyl 2-(4-hydroxyphenyl)-2-oxoacetate
CID 11715332
ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate
CID 5388477
ethyl (E)-2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]-3-hydroxybut-2-enoate
CID 135440907
ethyl (2Z)-2-[amino-(4-bromophenyl)methylidene]-3-methyl-4-oxobut-3-enoate
CID 176538753
(E)-1-(4-bromophenyl)-3-ethoxyprop-2-en-1-one
CID 63708627
ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate
CID 24722240
ethyl (2E)-2-[2-(4-bromophenyl)-2-oxo-1-phenylselanylethylidene]pentanoate
CID 15945890
ethyl 2-oxo-2-phenylacetate
CID 15349

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate?
The IUPAC name of ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate (CID 132514672) is ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate.
What is the SMILES notation for ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate?
The canonical SMILES for ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate is CCOC(=O)C(=O)C(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate?
The InChIKey is JUNWOMQWNJQWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO4/c1-2-16-11(15)10(14)9(13)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3.
What are the key properties of ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate?
ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate has a molecular weight of 285.09 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate is sourced from PubChem (CID 132514672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).