2-prop-2-enyl-3-[(2,3,4-tribromophenoxy)methyl]oxirane

C12H11Br3O2 — CID 101293396

IUPAC2-prop-2-enyl-3-[(2,3,4-tribromophenoxy)methyl]oxirane
SMILESC=CCC1OC1COc1ccc(Br)c(Br)c1Br
InChIInChI=1S/C12H11Br3O2/c1-2-3-8-10(17-8)6-16-9-5-4-7(13)11(14)12(9)15/h2,4-5,8,10H,1,3,6H2
InChIKeyGNIICBFGPHNRLR-UHFFFAOYSA-N
MW426.93 g/mol
LogP4.70
Rot. Bonds5

About 2-prop-2-enyl-3-[(2,3,4-tribromophenoxy)methyl]oxirane

2-prop-2-enyl-3-[(2,3,4-tribromophenoxy)methyl]oxirane (PubChem CID 101293396) has the molecular formula C12H11Br3O2 and a molecular weight of 426.93 g/mol. Its IUPAC name is 2-prop-2-enyl-3-[(2,3,4-tribromophenoxy)methyl]oxirane.

Molecular Properties

Compound Name2-prop-2-enyl-3-[(2,3,4-tribromophenoxy)methyl]oxirane
PubChem CID101293396
Molecular FormulaC12H11Br3O2
Molecular Weight426.93 g/mol
Exact Mass423.83
IUPAC Name2-prop-2-enyl-3-[(2,3,4-tribromophenoxy)methyl]oxirane
SMILESC=CCC1OC1COc1ccc(Br)c(Br)c1Br
InChIInChI=1S/C12H11Br3O2/c1-2-3-8-10(17-8)6-16-9-5-4-7(13)11(14)12(9)15/h2,4-5,8,10H,1,3,6H2
InChIKeyGNIICBFGPHNRLR-UHFFFAOYSA-N
XLogP4.70
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyl-3-[(2,3,4-tribromophenoxy)methyl]oxirane?
The IUPAC name of 2-prop-2-enyl-3-[(2,3,4-tribromophenoxy)methyl]oxirane (CID 101293396) is 2-prop-2-enyl-3-[(2,3,4-tribromophenoxy)methyl]oxirane.
What is the SMILES notation for 2-prop-2-enyl-3-[(2,3,4-tribromophenoxy)methyl]oxirane?
The canonical SMILES for 2-prop-2-enyl-3-[(2,3,4-tribromophenoxy)methyl]oxirane is C=CCC1OC1COc1ccc(Br)c(Br)c1Br.
What is the InChIKey of 2-prop-2-enyl-3-[(2,3,4-tribromophenoxy)methyl]oxirane?
The InChIKey is GNIICBFGPHNRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br3O2/c1-2-3-8-10(17-8)6-16-9-5-4-7(13)11(14)12(9)15/h2,4-5,8,10H,1,3,6H2.
What are the key properties of 2-prop-2-enyl-3-[(2,3,4-tribromophenoxy)methyl]oxirane?
2-prop-2-enyl-3-[(2,3,4-tribromophenoxy)methyl]oxirane has a molecular weight of 426.93 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-3-[(2,3,4-tribromophenoxy)methyl]oxirane is sourced from PubChem (CID 101293396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).