methyl 4-(2-bromophenyl)-2-oxobutanoate

C11H11BrO3 — CID 18370164

IUPACmethyl 4-(2-bromophenyl)-2-oxobutanoate
SMILESCOC(=O)C(=O)CCc1ccccc1Br
InChIInChI=1S/C11H11BrO3/c1-15-11(14)10(13)7-6-8-4-2-3-5-9(8)12/h2-5H,6-7H2,1H3
InChIKeyKPZKMYNXOACVHJ-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.12
Rot. Bonds4

About methyl 4-(2-bromophenyl)-2-oxobutanoate

methyl 4-(2-bromophenyl)-2-oxobutanoate (PubChem CID 18370164) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is methyl 4-(2-bromophenyl)-2-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2-bromophenyl)-2-oxobutanoate
PubChem CID18370164
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Namemethyl 4-(2-bromophenyl)-2-oxobutanoate
SMILESCOC(=O)C(=O)CCc1ccccc1Br
InChIInChI=1S/C11H11BrO3/c1-15-11(14)10(13)7-6-8-4-2-3-5-9(8)12/h2-5H,6-7H2,1H3
InChIKeyKPZKMYNXOACVHJ-UHFFFAOYSA-N
XLogP2.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromophenyl)-2-oxobutanoate?
The IUPAC name of methyl 4-(2-bromophenyl)-2-oxobutanoate (CID 18370164) is methyl 4-(2-bromophenyl)-2-oxobutanoate.
What is the SMILES notation for methyl 4-(2-bromophenyl)-2-oxobutanoate?
The canonical SMILES for methyl 4-(2-bromophenyl)-2-oxobutanoate is COC(=O)C(=O)CCc1ccccc1Br.
What is the InChIKey of methyl 4-(2-bromophenyl)-2-oxobutanoate?
The InChIKey is KPZKMYNXOACVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-15-11(14)10(13)7-6-8-4-2-3-5-9(8)12/h2-5H,6-7H2,1H3.
What are the key properties of methyl 4-(2-bromophenyl)-2-oxobutanoate?
methyl 4-(2-bromophenyl)-2-oxobutanoate has a molecular weight of 271.11 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromophenyl)-2-oxobutanoate is sourced from PubChem (CID 18370164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).