6-bromo-8-(oxiran-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine

C11H11BrO3 — CID 62772737

IUPAC6-bromo-8-(oxiran-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESBrc1cc(C2CO2)cc2c1OCCCO2
InChIInChI=1S/C11H11BrO3/c12-8-4-7(10-6-15-10)5-9-11(8)14-3-1-2-13-9/h4-5,10H,1-3,6H2
InChIKeyWJOFWCGTBQONLA-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.68
Rot. Bonds1

About 6-bromo-8-(oxiran-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine

6-bromo-8-(oxiran-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 62772737) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is 6-bromo-8-(oxiran-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name6-bromo-8-(oxiran-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID62772737
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name6-bromo-8-(oxiran-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESBrc1cc(C2CO2)cc2c1OCCCO2
InChIInChI=1S/C11H11BrO3/c12-8-4-7(10-6-15-10)5-9-11(8)14-3-1-2-13-9/h4-5,10H,1-3,6H2
InChIKeyWJOFWCGTBQONLA-UHFFFAOYSA-N
XLogP2.68
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxolan-3-amine
CID 79364586
4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)azetidin-2-one
CID 64664716
N-[[2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]methyl]-2-methylpropan-1-amine
CID 62713350
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-1,3-thiazinane
CID 66234235
(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanamine
CID 43143968
3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidine-2-carboxylic acid
CID 79337078
4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-ethylpiperidine
CID 79320351
[2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)oxolan-3-yl]methanol
CID 79364602
4-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine-2,6-dione
CID 63156173
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
N-[[2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]ethanamine
CID 62704401
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclohexylmethanamine
CID 43371385

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-(oxiran-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 6-bromo-8-(oxiran-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine (CID 62772737) is 6-bromo-8-(oxiran-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 6-bromo-8-(oxiran-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 6-bromo-8-(oxiran-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine is Brc1cc(C2CO2)cc2c1OCCCO2.
What is the InChIKey of 6-bromo-8-(oxiran-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is WJOFWCGTBQONLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c12-8-4-7(10-6-15-10)5-9-11(8)14-3-1-2-13-9/h4-5,10H,1-3,6H2.
What are the key properties of 6-bromo-8-(oxiran-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine?
6-bromo-8-(oxiran-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 271.11 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-(oxiran-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 62772737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).