5H-1-benzoxepin-4-one

C10H8O2 — CID 22442775

IUPAC5H-1-benzoxepin-4-one
SMILESO=C1C=COc2ccccc2C1
InChIInChI=1S/C10H8O2/c11-9-5-6-12-10-4-2-1-3-8(10)7-9/h1-6H,7H2
InChIKeyFVDGMIODXFTQTG-UHFFFAOYSA-N
MW160.17 g/mol
LogP1.70
Rot. Bonds

About 5H-1-benzoxepin-4-one

5H-1-benzoxepin-4-one (PubChem CID 22442775) has the molecular formula C10H8O2 and a molecular weight of 160.17 g/mol. Its IUPAC name is 5H-1-benzoxepin-4-one.

Molecular Properties

Compound Name5H-1-benzoxepin-4-one
PubChem CID22442775
Molecular FormulaC10H8O2
Molecular Weight160.17 g/mol
Exact Mass160.05
IUPAC Name5H-1-benzoxepin-4-one
SMILESO=C1C=COc2ccccc2C1
InChIInChI=1S/C10H8O2/c11-9-5-6-12-10-4-2-1-3-8(10)7-9/h1-6H,7H2
InChIKeyFVDGMIODXFTQTG-UHFFFAOYSA-N
XLogP1.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5H-1-benzoxepin-4-one?
The IUPAC name of 5H-1-benzoxepin-4-one (CID 22442775) is 5H-1-benzoxepin-4-one.
What is the SMILES notation for 5H-1-benzoxepin-4-one?
The canonical SMILES for 5H-1-benzoxepin-4-one is O=C1C=COc2ccccc2C1.
What is the InChIKey of 5H-1-benzoxepin-4-one?
The InChIKey is FVDGMIODXFTQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2/c11-9-5-6-12-10-4-2-1-3-8(10)7-9/h1-6H,7H2.
What are the key properties of 5H-1-benzoxepin-4-one?
5H-1-benzoxepin-4-one has a molecular weight of 160.17 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-1-benzoxepin-4-one is sourced from PubChem (CID 22442775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).