methyl 2-[2,5-dibromo-4-(methylperoxymethyl)phenyl]acetate

C11H12Br2O4 — CID 88955233

IUPACmethyl 2-[2,5-dibromo-4-(methylperoxymethyl)phenyl]acetate
SMILESCOOCc1cc(Br)c(CC(=O)OC)cc1Br
InChIInChI=1S/C11H12Br2O4/c1-15-11(14)5-7-3-10(13)8(4-9(7)12)6-17-16-2/h3-4H,5-6H2,1-2H3
InChIKeyDCRINYVQPQEWFN-UHFFFAOYSA-N
MW368.02 g/mol
LogP3.01
Rot. Bonds5

About methyl 2-[2,5-dibromo-4-(methylperoxymethyl)phenyl]acetate

methyl 2-[2,5-dibromo-4-(methylperoxymethyl)phenyl]acetate (PubChem CID 88955233) has the molecular formula C11H12Br2O4 and a molecular weight of 368.02 g/mol. Its IUPAC name is methyl 2-[2,5-dibromo-4-(methylperoxymethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2,5-dibromo-4-(methylperoxymethyl)phenyl]acetate
PubChem CID88955233
Molecular FormulaC11H12Br2O4
Molecular Weight368.02 g/mol
Exact Mass365.91
IUPAC Namemethyl 2-[2,5-dibromo-4-(methylperoxymethyl)phenyl]acetate
SMILESCOOCc1cc(Br)c(CC(=O)OC)cc1Br
InChIInChI=1S/C11H12Br2O4/c1-15-11(14)5-7-3-10(13)8(4-9(7)12)6-17-16-2/h3-4H,5-6H2,1-2H3
InChIKeyDCRINYVQPQEWFN-UHFFFAOYSA-N
XLogP3.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.02
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(5-bromo-1-methyl-2-oxo-4-pyridinyl)acetate
CID 131580081
methyl 2-(4-bromothiophen-3-yl)acetate
CID 130739135
1-bromo-2-methyl-4,5-bis(methylperoxymethyl)benzene
CID 21350842
methyl 2-(5-bromo-2-fluoro-4-hydroxyphenyl)acetate
CID 131090787
methyl 2-(2-bromo-4-cyano-5-fluorophenyl)acetate
CID 131256038
methyl 2-(6-amino-4-bromo-3-pyridinyl)acetate
CID 130631453
methyl 2-[4-bromo-3-(methoxymethyl)phenyl]acetate
CID 163292027
methyl 2-(5-bromo-2-fluoro-4-pyridinyl)acetate
CID 131074156
methyl 2-(5-bromo-4-cyano-2-hydroxyphenyl)acetate
CID 131576437
methyl 2-(3,4-dibromo-2,5-difluorophenyl)acetate
CID 121228008
methyl 2-(4-bromo-2-iodophenyl)acetate
CID 86241402
methyl 2-(3-bromo-5-methoxy-2-methylphenyl)acetate
CID 154729409

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,5-dibromo-4-(methylperoxymethyl)phenyl]acetate?
The IUPAC name of methyl 2-[2,5-dibromo-4-(methylperoxymethyl)phenyl]acetate (CID 88955233) is methyl 2-[2,5-dibromo-4-(methylperoxymethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[2,5-dibromo-4-(methylperoxymethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[2,5-dibromo-4-(methylperoxymethyl)phenyl]acetate is COOCc1cc(Br)c(CC(=O)OC)cc1Br.
What is the InChIKey of methyl 2-[2,5-dibromo-4-(methylperoxymethyl)phenyl]acetate?
The InChIKey is DCRINYVQPQEWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2O4/c1-15-11(14)5-7-3-10(13)8(4-9(7)12)6-17-16-2/h3-4H,5-6H2,1-2H3.
What are the key properties of methyl 2-[2,5-dibromo-4-(methylperoxymethyl)phenyl]acetate?
methyl 2-[2,5-dibromo-4-(methylperoxymethyl)phenyl]acetate has a molecular weight of 368.02 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,5-dibromo-4-(methylperoxymethyl)phenyl]acetate is sourced from PubChem (CID 88955233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).