2,5-dihydrobenzo[h][1]benzoxepine-6,11-dione

C14H10O3 — CID 102335356

IUPAC2,5-dihydrobenzo[h][1]benzoxepine-6,11-dione
SMILESO=C1C2=C(OCC=CC2)C(=O)c2ccccc21
InChIInChI=1S/C14H10O3/c15-12-9-5-1-2-6-10(9)13(16)14-11(12)7-3-4-8-17-14/h1-6H,7-8H2
InChIKeyOIYVIQOZRNGDJM-UHFFFAOYSA-N
MW226.23 g/mol
LogP2.30
Rot. Bonds

About 2,5-dihydrobenzo[h][1]benzoxepine-6,11-dione

2,5-dihydrobenzo[h][1]benzoxepine-6,11-dione (PubChem CID 102335356) has the molecular formula C14H10O3 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2,5-dihydrobenzo[h][1]benzoxepine-6,11-dione.

Molecular Properties

Compound Name2,5-dihydrobenzo[h][1]benzoxepine-6,11-dione
PubChem CID102335356
Molecular FormulaC14H10O3
Molecular Weight226.23 g/mol
Exact Mass226.06
IUPAC Name2,5-dihydrobenzo[h][1]benzoxepine-6,11-dione
SMILESO=C1C2=C(OCC=CC2)C(=O)c2ccccc21
InChIInChI=1S/C14H10O3/c15-12-9-5-1-2-6-10(9)13(16)14-11(12)7-3-4-8-17-14/h1-6H,7-8H2
InChIKeyOIYVIQOZRNGDJM-UHFFFAOYSA-N
XLogP2.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydrobenzo[h][1]benzoxepine-6,11-dione?
The IUPAC name of 2,5-dihydrobenzo[h][1]benzoxepine-6,11-dione (CID 102335356) is 2,5-dihydrobenzo[h][1]benzoxepine-6,11-dione.
What is the SMILES notation for 2,5-dihydrobenzo[h][1]benzoxepine-6,11-dione?
The canonical SMILES for 2,5-dihydrobenzo[h][1]benzoxepine-6,11-dione is O=C1C2=C(OCC=CC2)C(=O)c2ccccc21.
What is the InChIKey of 2,5-dihydrobenzo[h][1]benzoxepine-6,11-dione?
The InChIKey is OIYVIQOZRNGDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O3/c15-12-9-5-1-2-6-10(9)13(16)14-11(12)7-3-4-8-17-14/h1-6H,7-8H2.
What are the key properties of 2,5-dihydrobenzo[h][1]benzoxepine-6,11-dione?
2,5-dihydrobenzo[h][1]benzoxepine-6,11-dione has a molecular weight of 226.23 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydrobenzo[h][1]benzoxepine-6,11-dione is sourced from PubChem (CID 102335356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).