2-[(2,5-dibromo-4-methylphenoxy)methyl]-2-methyloxirane

C11H12Br2O2 — CID 101298550

IUPAC2-[(2,5-dibromo-4-methylphenoxy)methyl]-2-methyloxirane
SMILESCc1cc(Br)c(OCC2(C)CO2)cc1Br
InChIInChI=1S/C11H12Br2O2/c1-7-3-9(13)10(4-8(7)12)14-5-11(2)6-15-11/h3-4H,5-6H2,1-2H3
InChIKeyRLBNBYVCUIIZQG-UHFFFAOYSA-N
MW336.02 g/mol
LogP3.69
Rot. Bonds3

About 2-[(2,5-dibromo-4-methylphenoxy)methyl]-2-methyloxirane

2-[(2,5-dibromo-4-methylphenoxy)methyl]-2-methyloxirane (PubChem CID 101298550) has the molecular formula C11H12Br2O2 and a molecular weight of 336.02 g/mol. Its IUPAC name is 2-[(2,5-dibromo-4-methylphenoxy)methyl]-2-methyloxirane.

Molecular Properties

Compound Name2-[(2,5-dibromo-4-methylphenoxy)methyl]-2-methyloxirane
PubChem CID101298550
Molecular FormulaC11H12Br2O2
Molecular Weight336.02 g/mol
Exact Mass333.92
IUPAC Name2-[(2,5-dibromo-4-methylphenoxy)methyl]-2-methyloxirane
SMILESCc1cc(Br)c(OCC2(C)CO2)cc1Br
InChIInChI=1S/C11H12Br2O2/c1-7-3-9(13)10(4-8(7)12)14-5-11(2)6-15-11/h3-4H,5-6H2,1-2H3
InChIKeyRLBNBYVCUIIZQG-UHFFFAOYSA-N
XLogP3.69
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.02
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dibromo-4-methylphenoxy)methyl]-2-methyloxirane?
The IUPAC name of 2-[(2,5-dibromo-4-methylphenoxy)methyl]-2-methyloxirane (CID 101298550) is 2-[(2,5-dibromo-4-methylphenoxy)methyl]-2-methyloxirane.
What is the SMILES notation for 2-[(2,5-dibromo-4-methylphenoxy)methyl]-2-methyloxirane?
The canonical SMILES for 2-[(2,5-dibromo-4-methylphenoxy)methyl]-2-methyloxirane is Cc1cc(Br)c(OCC2(C)CO2)cc1Br.
What is the InChIKey of 2-[(2,5-dibromo-4-methylphenoxy)methyl]-2-methyloxirane?
The InChIKey is RLBNBYVCUIIZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2O2/c1-7-3-9(13)10(4-8(7)12)14-5-11(2)6-15-11/h3-4H,5-6H2,1-2H3.
What are the key properties of 2-[(2,5-dibromo-4-methylphenoxy)methyl]-2-methyloxirane?
2-[(2,5-dibromo-4-methylphenoxy)methyl]-2-methyloxirane has a molecular weight of 336.02 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dibromo-4-methylphenoxy)methyl]-2-methyloxirane is sourced from PubChem (CID 101298550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).