methyl 3-(2-bromo-6-fluorophenyl)-2-methyl-3-oxopropanoate

C11H10BrFO3 — CID 114887659

IUPACmethyl 3-(2-bromo-6-fluorophenyl)-2-methyl-3-oxopropanoate
SMILESCOC(=O)C(C)C(=O)c1c(F)cccc1Br
InChIInChI=1S/C11H10BrFO3/c1-6(11(15)16-2)10(14)9-7(12)4-3-5-8(9)13/h3-6H,1-2H3
InChIKeyAUGWQCMCPSVSFC-UHFFFAOYSA-N
MW289.10 g/mol
LogP2.58
Rot. Bonds3

About methyl 3-(2-bromo-6-fluorophenyl)-2-methyl-3-oxopropanoate

methyl 3-(2-bromo-6-fluorophenyl)-2-methyl-3-oxopropanoate (PubChem CID 114887659) has the molecular formula C11H10BrFO3 and a molecular weight of 289.10 g/mol. Its IUPAC name is methyl 3-(2-bromo-6-fluorophenyl)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(2-bromo-6-fluorophenyl)-2-methyl-3-oxopropanoate
PubChem CID114887659
Molecular FormulaC11H10BrFO3
Molecular Weight289.10 g/mol
Exact Mass287.98
IUPAC Namemethyl 3-(2-bromo-6-fluorophenyl)-2-methyl-3-oxopropanoate
SMILESCOC(=O)C(C)C(=O)c1c(F)cccc1Br
InChIInChI=1S/C11H10BrFO3/c1-6(11(15)16-2)10(14)9-7(12)4-3-5-8(9)13/h3-6H,1-2H3
InChIKeyAUGWQCMCPSVSFC-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.10
LogP ≤ 52.58
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-(2-bromo-6-fluorophenyl)-2-methyl-3-oxopropanoate?
The IUPAC name of methyl 3-(2-bromo-6-fluorophenyl)-2-methyl-3-oxopropanoate (CID 114887659) is methyl 3-(2-bromo-6-fluorophenyl)-2-methyl-3-oxopropanoate.
What is the SMILES notation for methyl 3-(2-bromo-6-fluorophenyl)-2-methyl-3-oxopropanoate?
The canonical SMILES for methyl 3-(2-bromo-6-fluorophenyl)-2-methyl-3-oxopropanoate is COC(=O)C(C)C(=O)c1c(F)cccc1Br.
What is the InChIKey of methyl 3-(2-bromo-6-fluorophenyl)-2-methyl-3-oxopropanoate?
The InChIKey is AUGWQCMCPSVSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFO3/c1-6(11(15)16-2)10(14)9-7(12)4-3-5-8(9)13/h3-6H,1-2H3.
What are the key properties of methyl 3-(2-bromo-6-fluorophenyl)-2-methyl-3-oxopropanoate?
methyl 3-(2-bromo-6-fluorophenyl)-2-methyl-3-oxopropanoate has a molecular weight of 289.10 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromo-6-fluorophenyl)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 114887659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).