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

C10H9BrO3 — CID 2757152

IUPACmethyl 3-(4-bromophenyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H9BrO3/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
InChIKeySNZLRGHNGDZHTB-UHFFFAOYSA-N
MW257.08 g/mol
LogP2.19
Rot. Bonds3

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

methyl 3-(4-bromophenyl)-3-oxopropanoate (PubChem CID 2757152) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-3-oxopropanoate
PubChem CID2757152
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Namemethyl 3-(4-bromophenyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H9BrO3/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
InChIKeySNZLRGHNGDZHTB-UHFFFAOYSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 52.19
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 methyl 3-(4-bromophenyl)-3-oxopropanoate?
The IUPAC name of methyl 3-(4-bromophenyl)-3-oxopropanoate (CID 2757152) is methyl 3-(4-bromophenyl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(4-bromophenyl)-3-oxopropanoate is COC(=O)CC(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 3-(4-bromophenyl)-3-oxopropanoate?
The InChIKey is SNZLRGHNGDZHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3.
What are the key properties of methyl 3-(4-bromophenyl)-3-oxopropanoate?
methyl 3-(4-bromophenyl)-3-oxopropanoate has a molecular weight of 257.08 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-3-oxopropanoate is sourced from PubChem (CID 2757152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).