3-[(E)-3,3-dibromoprop-1-enyl]-1,5-dihydro-2,4-benzodioxepine

C12H12Br2O2 — CID 15399307

IUPAC3-[(E)-3,3-dibromoprop-1-enyl]-1,5-dihydro-2,4-benzodioxepine
SMILESBrC(Br)/C=C/C1OCc2ccccc2CO1
InChIInChI=1S/C12H12Br2O2/c13-11(14)5-6-12-15-7-9-3-1-2-4-10(9)8-16-12/h1-6,11-12H,7-8H2/b6-5+
InChIKeyFKTCJHCJNMIIMR-AATRIKPKSA-N
MW348.03 g/mol
LogP3.73
Rot. Bonds2

About 3-[(E)-3,3-dibromoprop-1-enyl]-1,5-dihydro-2,4-benzodioxepine

3-[(E)-3,3-dibromoprop-1-enyl]-1,5-dihydro-2,4-benzodioxepine (PubChem CID 15399307) has the molecular formula C12H12Br2O2 and a molecular weight of 348.03 g/mol. Its IUPAC name is 3-[(E)-3,3-dibromoprop-1-enyl]-1,5-dihydro-2,4-benzodioxepine.

Molecular Properties

Compound Name3-[(E)-3,3-dibromoprop-1-enyl]-1,5-dihydro-2,4-benzodioxepine
PubChem CID15399307
Molecular FormulaC12H12Br2O2
Molecular Weight348.03 g/mol
Exact Mass345.92
IUPAC Name3-[(E)-3,3-dibromoprop-1-enyl]-1,5-dihydro-2,4-benzodioxepine
SMILESBrC(Br)/C=C/C1OCc2ccccc2CO1
InChIInChI=1S/C12H12Br2O2/c13-11(14)5-6-12-15-7-9-3-1-2-4-10(9)8-16-12/h1-6,11-12H,7-8H2/b6-5+
InChIKeyFKTCJHCJNMIIMR-AATRIKPKSA-N
XLogP3.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.03
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3,3-dibromoprop-1-enyl]-1,5-dihydro-2,4-benzodioxepine?
The IUPAC name of 3-[(E)-3,3-dibromoprop-1-enyl]-1,5-dihydro-2,4-benzodioxepine (CID 15399307) is 3-[(E)-3,3-dibromoprop-1-enyl]-1,5-dihydro-2,4-benzodioxepine.
What is the SMILES notation for 3-[(E)-3,3-dibromoprop-1-enyl]-1,5-dihydro-2,4-benzodioxepine?
The canonical SMILES for 3-[(E)-3,3-dibromoprop-1-enyl]-1,5-dihydro-2,4-benzodioxepine is BrC(Br)/C=C/C1OCc2ccccc2CO1.
What is the InChIKey of 3-[(E)-3,3-dibromoprop-1-enyl]-1,5-dihydro-2,4-benzodioxepine?
The InChIKey is FKTCJHCJNMIIMR-AATRIKPKSA-N. The full InChI is InChI=1S/C12H12Br2O2/c13-11(14)5-6-12-15-7-9-3-1-2-4-10(9)8-16-12/h1-6,11-12H,7-8H2/b6-5+.
What are the key properties of 3-[(E)-3,3-dibromoprop-1-enyl]-1,5-dihydro-2,4-benzodioxepine?
3-[(E)-3,3-dibromoprop-1-enyl]-1,5-dihydro-2,4-benzodioxepine has a molecular weight of 348.03 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3,3-dibromoprop-1-enyl]-1,5-dihydro-2,4-benzodioxepine is sourced from PubChem (CID 15399307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).