ethyl 3-(4-bromophenyl)-2-methyl-3-oxopropanoate

C12H13BrO3 — CID 11161928

IUPACethyl 3-(4-bromophenyl)-2-methyl-3-oxopropanoate
SMILESCCOC(=O)C(C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO3/c1-3-16-12(15)8(2)11(14)9-4-6-10(13)7-5-9/h4-8H,3H2,1-2H3
InChIKeySQRBZNPSXBLVEQ-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.83
Rot. Bonds4

About ethyl 3-(4-bromophenyl)-2-methyl-3-oxopropanoate

ethyl 3-(4-bromophenyl)-2-methyl-3-oxopropanoate (PubChem CID 11161928) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenyl)-2-methyl-3-oxopropanoate
PubChem CID11161928
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Nameethyl 3-(4-bromophenyl)-2-methyl-3-oxopropanoate
SMILESCCOC(=O)C(C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO3/c1-3-16-12(15)8(2)11(14)9-4-6-10(13)7-5-9/h4-8H,3H2,1-2H3
InChIKeySQRBZNPSXBLVEQ-UHFFFAOYSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-bromophenyl)-2-methyl-3-oxopropanoate?
The IUPAC name of ethyl 3-(4-bromophenyl)-2-methyl-3-oxopropanoate (CID 11161928) is ethyl 3-(4-bromophenyl)-2-methyl-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(4-bromophenyl)-2-methyl-3-oxopropanoate?
The canonical SMILES for ethyl 3-(4-bromophenyl)-2-methyl-3-oxopropanoate is CCOC(=O)C(C)C(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 3-(4-bromophenyl)-2-methyl-3-oxopropanoate?
The InChIKey is SQRBZNPSXBLVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-3-16-12(15)8(2)11(14)9-4-6-10(13)7-5-9/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-bromophenyl)-2-methyl-3-oxopropanoate?
ethyl 3-(4-bromophenyl)-2-methyl-3-oxopropanoate has a molecular weight of 285.14 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromophenyl)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 11161928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).