benzo[d][1,3]benzodioxepine

C13H10O2 — CID 18720397

IUPACbenzo[d][1,3]benzodioxepine
SMILESc1ccc2c(c1)OCOc1ccccc1-2
InChIInChI=1S/C13H10O2/c1-3-7-12-10(5-1)11-6-2-4-8-13(11)15-9-14-12/h1-8H,9H2
InChIKeyJXUHCIXSAQBFFS-UHFFFAOYSA-N
MW198.22 g/mol
LogP3.08
Rot. Bonds

About benzo[d][1,3]benzodioxepine

benzo[d][1,3]benzodioxepine (PubChem CID 18720397) has the molecular formula C13H10O2 and a molecular weight of 198.22 g/mol. Its IUPAC name is benzo[d][1,3]benzodioxepine.

Molecular Properties

Compound Namebenzo[d][1,3]benzodioxepine
PubChem CID18720397
Molecular FormulaC13H10O2
Molecular Weight198.22 g/mol
Exact Mass198.07
IUPAC Namebenzo[d][1,3]benzodioxepine
SMILESc1ccc2c(c1)OCOc1ccccc1-2
InChIInChI=1S/C13H10O2/c1-3-7-12-10(5-1)11-6-2-4-8-13(11)15-9-14-12/h1-8H,9H2
InChIKeyJXUHCIXSAQBFFS-UHFFFAOYSA-N
XLogP3.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzo[d][1,3]benzodioxepine?
The IUPAC name of benzo[d][1,3]benzodioxepine (CID 18720397) is benzo[d][1,3]benzodioxepine.
What is the SMILES notation for benzo[d][1,3]benzodioxepine?
The canonical SMILES for benzo[d][1,3]benzodioxepine is c1ccc2c(c1)OCOc1ccccc1-2.
What is the InChIKey of benzo[d][1,3]benzodioxepine?
The InChIKey is JXUHCIXSAQBFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2/c1-3-7-12-10(5-1)11-6-2-4-8-13(11)15-9-14-12/h1-8H,9H2.
What are the key properties of benzo[d][1,3]benzodioxepine?
benzo[d][1,3]benzodioxepine has a molecular weight of 198.22 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[d][1,3]benzodioxepine is sourced from PubChem (CID 18720397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).