2-[1-(2,4-dibromophenoxy)but-3-enyl]oxirane

C12H12Br2O2 — CID 101293373

IUPAC2-[1-(2,4-dibromophenoxy)but-3-enyl]oxirane
SMILESC=CCC(Oc1ccc(Br)cc1Br)C1CO1
InChIInChI=1S/C12H12Br2O2/c1-2-3-11(12-7-15-12)16-10-5-4-8(13)6-9(10)14/h2,4-6,11-12H,1,3,7H2
InChIKeyMQRYMINJZIBKDZ-UHFFFAOYSA-N
MW348.03 g/mol
LogP3.93
Rot. Bonds5

About 2-[1-(2,4-dibromophenoxy)but-3-enyl]oxirane

2-[1-(2,4-dibromophenoxy)but-3-enyl]oxirane (PubChem CID 101293373) has the molecular formula C12H12Br2O2 and a molecular weight of 348.03 g/mol. Its IUPAC name is 2-[1-(2,4-dibromophenoxy)but-3-enyl]oxirane.

Molecular Properties

Compound Name2-[1-(2,4-dibromophenoxy)but-3-enyl]oxirane
PubChem CID101293373
Molecular FormulaC12H12Br2O2
Molecular Weight348.03 g/mol
Exact Mass345.92
IUPAC Name2-[1-(2,4-dibromophenoxy)but-3-enyl]oxirane
SMILESC=CCC(Oc1ccc(Br)cc1Br)C1CO1
InChIInChI=1S/C12H12Br2O2/c1-2-3-11(12-7-15-12)16-10-5-4-8(13)6-9(10)14/h2,4-6,11-12H,1,3,7H2
InChIKeyMQRYMINJZIBKDZ-UHFFFAOYSA-N
XLogP3.93
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.03
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[1-(2,4-dibromophenoxy)but-3-enyl]oxirane?
The IUPAC name of 2-[1-(2,4-dibromophenoxy)but-3-enyl]oxirane (CID 101293373) is 2-[1-(2,4-dibromophenoxy)but-3-enyl]oxirane.
What is the SMILES notation for 2-[1-(2,4-dibromophenoxy)but-3-enyl]oxirane?
The canonical SMILES for 2-[1-(2,4-dibromophenoxy)but-3-enyl]oxirane is C=CCC(Oc1ccc(Br)cc1Br)C1CO1.
What is the InChIKey of 2-[1-(2,4-dibromophenoxy)but-3-enyl]oxirane?
The InChIKey is MQRYMINJZIBKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2O2/c1-2-3-11(12-7-15-12)16-10-5-4-8(13)6-9(10)14/h2,4-6,11-12H,1,3,7H2.
What are the key properties of 2-[1-(2,4-dibromophenoxy)but-3-enyl]oxirane?
2-[1-(2,4-dibromophenoxy)but-3-enyl]oxirane has a molecular weight of 348.03 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dibromophenoxy)but-3-enyl]oxirane is sourced from PubChem (CID 101293373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).