7-bromo-3,4-dihydro-2H-1,5-benzodioxepine

C9H9BrO2 — CID 2776394

IUPAC7-bromo-3,4-dihydro-2H-1,5-benzodioxepine
SMILESBrc1ccc2c(c1)OCCCO2
InChIInChI=1S/C9H9BrO2/c10-7-2-3-8-9(6-7)12-5-1-4-11-8/h2-3,6H,1,4-5H2
InChIKeyAZCHNKNSOZJHSH-UHFFFAOYSA-N
MW229.07 g/mol
LogP2.61
Rot. Bonds

About 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine

7-bromo-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 2776394) has the molecular formula C9H9BrO2 and a molecular weight of 229.07 g/mol. Its IUPAC name is 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-bromo-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID2776394
Molecular FormulaC9H9BrO2
Molecular Weight229.07 g/mol
Exact Mass227.98
IUPAC Name7-bromo-3,4-dihydro-2H-1,5-benzodioxepine
SMILESBrc1ccc2c(c1)OCCCO2
InChIInChI=1S/C9H9BrO2/c10-7-2-3-8-9(6-7)12-5-1-4-11-8/h2-3,6H,1,4-5H2
InChIKeyAZCHNKNSOZJHSH-UHFFFAOYSA-N
XLogP2.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine (CID 2776394) is 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine is Brc1ccc2c(c1)OCCCO2.
What is the InChIKey of 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is AZCHNKNSOZJHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2/c10-7-2-3-8-9(6-7)12-5-1-4-11-8/h2-3,6H,1,4-5H2.
What are the key properties of 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine?
7-bromo-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 229.07 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 2776394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).