3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine

C14H10Br2O — CID 22316165

IUPAC3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine
SMILESBrc1ccc2c(c1)COCc1cc(Br)ccc1-2
InChIInChI=1S/C14H10Br2O/c15-11-1-3-13-9(5-11)7-17-8-10-6-12(16)2-4-14(10)13/h1-6H,7-8H2
InChIKeyAZOAOCNEXRBLOT-UHFFFAOYSA-N
MW354.04 g/mol
LogP4.91
Rot. Bonds

About 3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine

3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine (PubChem CID 22316165) has the molecular formula C14H10Br2O and a molecular weight of 354.04 g/mol. Its IUPAC name is 3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine.

Molecular Properties

Compound Name3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine
PubChem CID22316165
Molecular FormulaC14H10Br2O
Molecular Weight354.04 g/mol
Exact Mass351.91
IUPAC Name3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine
SMILESBrc1ccc2c(c1)COCc1cc(Br)ccc1-2
InChIInChI=1S/C14H10Br2O/c15-11-1-3-13-9(5-11)7-17-8-10-6-12(16)2-4-14(10)13/h1-6H,7-8H2
InChIKeyAZOAOCNEXRBLOT-UHFFFAOYSA-N
XLogP4.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.04
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine?
The IUPAC name of 3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine (CID 22316165) is 3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine.
What is the SMILES notation for 3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine?
The canonical SMILES for 3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine is Brc1ccc2c(c1)COCc1cc(Br)ccc1-2.
What is the InChIKey of 3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine?
The InChIKey is AZOAOCNEXRBLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2O/c15-11-1-3-13-9(5-11)7-17-8-10-6-12(16)2-4-14(10)13/h1-6H,7-8H2.
What are the key properties of 3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine?
3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine has a molecular weight of 354.04 g/mol, XLogP of 4.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine is sourced from PubChem (CID 22316165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).