2,3-dihydro-1H-benzo[g][1]benzoxepin-4-one

C14H12O2 — CID 11974496

IUPAC2,3-dihydro-1H-benzo[g][1]benzoxepin-4-one
SMILESO=C1CCCc2c(ccc3ccccc23)O1
InChIInChI=1S/C14H12O2/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)16-14/h1-2,4-5,8-9H,3,6-7H2
InChIKeyROXTWXQUWDZVDI-UHFFFAOYSA-N
MW212.25 g/mol
LogP3.08
Rot. Bonds

About 2,3-dihydro-1H-benzo[g][1]benzoxepin-4-one

2,3-dihydro-1H-benzo[g][1]benzoxepin-4-one (PubChem CID 11974496) has the molecular formula C14H12O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 2,3-dihydro-1H-benzo[g][1]benzoxepin-4-one.

Molecular Properties

Compound Name2,3-dihydro-1H-benzo[g][1]benzoxepin-4-one
PubChem CID11974496
Molecular FormulaC14H12O2
Molecular Weight212.25 g/mol
Exact Mass212.08
IUPAC Name2,3-dihydro-1H-benzo[g][1]benzoxepin-4-one
SMILESO=C1CCCc2c(ccc3ccccc23)O1
InChIInChI=1S/C14H12O2/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)16-14/h1-2,4-5,8-9H,3,6-7H2
InChIKeyROXTWXQUWDZVDI-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2,3-dihydro-1H-benzo[g][1]benzoxepin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-benzo[g][1]benzoxepin-4-one?
The IUPAC name of 2,3-dihydro-1H-benzo[g][1]benzoxepin-4-one (CID 11974496) is 2,3-dihydro-1H-benzo[g][1]benzoxepin-4-one.
What is the SMILES notation for 2,3-dihydro-1H-benzo[g][1]benzoxepin-4-one?
The canonical SMILES for 2,3-dihydro-1H-benzo[g][1]benzoxepin-4-one is O=C1CCCc2c(ccc3ccccc23)O1.
What is the InChIKey of 2,3-dihydro-1H-benzo[g][1]benzoxepin-4-one?
The InChIKey is ROXTWXQUWDZVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)16-14/h1-2,4-5,8-9H,3,6-7H2.
What are the key properties of 2,3-dihydro-1H-benzo[g][1]benzoxepin-4-one?
2,3-dihydro-1H-benzo[g][1]benzoxepin-4-one has a molecular weight of 212.25 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 2,3-dihydro-1H-benzo[g][1]benzoxepin-4-one is sourced from PubChem (CID 11974496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).