3-(1,3,3,3-tetrabromopropyl)-1,5-dihydro-2,4-benzodioxepine

C12H12Br4O2 — CID 15399306

IUPAC3-(1,3,3,3-tetrabromopropyl)-1,5-dihydro-2,4-benzodioxepine
SMILESBrC(CC(Br)(Br)Br)C1OCc2ccccc2CO1
InChIInChI=1S/C12H12Br4O2/c13-10(5-12(14,15)16)11-17-6-8-3-1-2-4-9(8)7-18-11/h1-4,10-11H,5-7H2
InChIKeyABWSUCRIEYJUPU-UHFFFAOYSA-N
MW507.84 g/mol
LogP5.05
Rot. Bonds2

About 3-(1,3,3,3-tetrabromopropyl)-1,5-dihydro-2,4-benzodioxepine

3-(1,3,3,3-tetrabromopropyl)-1,5-dihydro-2,4-benzodioxepine (PubChem CID 15399306) has the molecular formula C12H12Br4O2 and a molecular weight of 507.84 g/mol. Its IUPAC name is 3-(1,3,3,3-tetrabromopropyl)-1,5-dihydro-2,4-benzodioxepine.

Molecular Properties

Compound Name3-(1,3,3,3-tetrabromopropyl)-1,5-dihydro-2,4-benzodioxepine
PubChem CID15399306
Molecular FormulaC12H12Br4O2
Molecular Weight507.84 g/mol
Exact Mass503.76
IUPAC Name3-(1,3,3,3-tetrabromopropyl)-1,5-dihydro-2,4-benzodioxepine
SMILESBrC(CC(Br)(Br)Br)C1OCc2ccccc2CO1
InChIInChI=1S/C12H12Br4O2/c13-10(5-12(14,15)16)11-17-6-8-3-1-2-4-9(8)7-18-11/h1-4,10-11H,5-7H2
InChIKeyABWSUCRIEYJUPU-UHFFFAOYSA-N
XLogP5.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.84
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3,3,3-tetrabromopropyl)-1,5-dihydro-2,4-benzodioxepine?
The IUPAC name of 3-(1,3,3,3-tetrabromopropyl)-1,5-dihydro-2,4-benzodioxepine (CID 15399306) is 3-(1,3,3,3-tetrabromopropyl)-1,5-dihydro-2,4-benzodioxepine.
What is the SMILES notation for 3-(1,3,3,3-tetrabromopropyl)-1,5-dihydro-2,4-benzodioxepine?
The canonical SMILES for 3-(1,3,3,3-tetrabromopropyl)-1,5-dihydro-2,4-benzodioxepine is BrC(CC(Br)(Br)Br)C1OCc2ccccc2CO1.
What is the InChIKey of 3-(1,3,3,3-tetrabromopropyl)-1,5-dihydro-2,4-benzodioxepine?
The InChIKey is ABWSUCRIEYJUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br4O2/c13-10(5-12(14,15)16)11-17-6-8-3-1-2-4-9(8)7-18-11/h1-4,10-11H,5-7H2.
What are the key properties of 3-(1,3,3,3-tetrabromopropyl)-1,5-dihydro-2,4-benzodioxepine?
3-(1,3,3,3-tetrabromopropyl)-1,5-dihydro-2,4-benzodioxepine has a molecular weight of 507.84 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,3,3-tetrabromopropyl)-1,5-dihydro-2,4-benzodioxepine is sourced from PubChem (CID 15399306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).