2-methyl-2-[(2,4,6-tribromophenoxy)methyl]oxirane

C10H9Br3O2 — CID 66335067

IUPAC2-methyl-2-[(2,4,6-tribromophenoxy)methyl]oxirane
SMILESCC1(COc2c(Br)cc(Br)cc2Br)CO1
InChIInChI=1S/C10H9Br3O2/c1-10(5-15-10)4-14-9-7(12)2-6(11)3-8(9)13/h2-3H,4-5H2,1H3
InChIKeyKSZMBBYBJAXMDX-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.14
Rot. Bonds3

About 2-methyl-2-[(2,4,6-tribromophenoxy)methyl]oxirane

2-methyl-2-[(2,4,6-tribromophenoxy)methyl]oxirane (PubChem CID 66335067) has the molecular formula C10H9Br3O2 and a molecular weight of 400.89 g/mol. Its IUPAC name is 2-methyl-2-[(2,4,6-tribromophenoxy)methyl]oxirane.

Molecular Properties

Compound Name2-methyl-2-[(2,4,6-tribromophenoxy)methyl]oxirane
PubChem CID66335067
Molecular FormulaC10H9Br3O2
Molecular Weight400.89 g/mol
Exact Mass397.82
IUPAC Name2-methyl-2-[(2,4,6-tribromophenoxy)methyl]oxirane
SMILESCC1(COc2c(Br)cc(Br)cc2Br)CO1
InChIInChI=1S/C10H9Br3O2/c1-10(5-15-10)4-14-9-7(12)2-6(11)3-8(9)13/h2-3H,4-5H2,1H3
InChIKeyKSZMBBYBJAXMDX-UHFFFAOYSA-N
XLogP4.14
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.14
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-methyl-2-[(2,4,6-tribromophenoxy)methyl]oxirane?
The IUPAC name of 2-methyl-2-[(2,4,6-tribromophenoxy)methyl]oxirane (CID 66335067) is 2-methyl-2-[(2,4,6-tribromophenoxy)methyl]oxirane.
What is the SMILES notation for 2-methyl-2-[(2,4,6-tribromophenoxy)methyl]oxirane?
The canonical SMILES for 2-methyl-2-[(2,4,6-tribromophenoxy)methyl]oxirane is CC1(COc2c(Br)cc(Br)cc2Br)CO1.
What is the InChIKey of 2-methyl-2-[(2,4,6-tribromophenoxy)methyl]oxirane?
The InChIKey is KSZMBBYBJAXMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br3O2/c1-10(5-15-10)4-14-9-7(12)2-6(11)3-8(9)13/h2-3H,4-5H2,1H3.
What are the key properties of 2-methyl-2-[(2,4,6-tribromophenoxy)methyl]oxirane?
2-methyl-2-[(2,4,6-tribromophenoxy)methyl]oxirane has a molecular weight of 400.89 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2,4,6-tribromophenoxy)methyl]oxirane is sourced from PubChem (CID 66335067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).