8,9-dihydro-7H-cyclopenta[h][1,5]benzodioxepin-3-one

C12H12O3 — CID 16757333

IUPAC8,9-dihydro-7H-cyclopenta[h][1,5]benzodioxepin-3-one
SMILESO=C1COc2cc3c(cc2OC1)CCC3
InChIInChI=1S/C12H12O3/c13-10-6-14-11-4-8-2-1-3-9(8)5-12(11)15-7-10/h4-5H,1-3,6-7H2
InChIKeyJTAHMTWJNXDJEG-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.52
Rot. Bonds

About 8,9-dihydro-7H-cyclopenta[h][1,5]benzodioxepin-3-one

8,9-dihydro-7H-cyclopenta[h][1,5]benzodioxepin-3-one (PubChem CID 16757333) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 8,9-dihydro-7H-cyclopenta[h][1,5]benzodioxepin-3-one.

Molecular Properties

Compound Name8,9-dihydro-7H-cyclopenta[h][1,5]benzodioxepin-3-one
PubChem CID16757333
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name8,9-dihydro-7H-cyclopenta[h][1,5]benzodioxepin-3-one
SMILESO=C1COc2cc3c(cc2OC1)CCC3
InChIInChI=1S/C12H12O3/c13-10-6-14-11-4-8-2-1-3-9(8)5-12(11)15-7-10/h4-5H,1-3,6-7H2
InChIKeyJTAHMTWJNXDJEG-UHFFFAOYSA-N
XLogP1.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8,9-dihydro-7H-cyclopenta[h][1,5]benzodioxepin-3-one?
The IUPAC name of 8,9-dihydro-7H-cyclopenta[h][1,5]benzodioxepin-3-one (CID 16757333) is 8,9-dihydro-7H-cyclopenta[h][1,5]benzodioxepin-3-one.
What is the SMILES notation for 8,9-dihydro-7H-cyclopenta[h][1,5]benzodioxepin-3-one?
The canonical SMILES for 8,9-dihydro-7H-cyclopenta[h][1,5]benzodioxepin-3-one is O=C1COc2cc3c(cc2OC1)CCC3.
What is the InChIKey of 8,9-dihydro-7H-cyclopenta[h][1,5]benzodioxepin-3-one?
The InChIKey is JTAHMTWJNXDJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c13-10-6-14-11-4-8-2-1-3-9(8)5-12(11)15-7-10/h4-5H,1-3,6-7H2.
What are the key properties of 8,9-dihydro-7H-cyclopenta[h][1,5]benzodioxepin-3-one?
8,9-dihydro-7H-cyclopenta[h][1,5]benzodioxepin-3-one has a molecular weight of 204.22 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dihydro-7H-cyclopenta[h][1,5]benzodioxepin-3-one is sourced from PubChem (CID 16757333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).