4,5-dihydro-1-benzoxepin-3-one

C10H10O2 — CID 11367177

IUPAC4,5-dihydro-1-benzoxepin-3-one
SMILESO=C1CCc2ccccc2OC1
InChIInChI=1S/C10H10O2/c11-9-6-5-8-3-1-2-4-10(8)12-7-9/h1-4H,5-7H2
InChIKeyKKXKJOBVUSXAFR-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.58
Rot. Bonds

About 4,5-dihydro-1-benzoxepin-3-one

4,5-dihydro-1-benzoxepin-3-one (PubChem CID 11367177) has the molecular formula C10H10O2 and a molecular weight of 162.19 g/mol. Its IUPAC name is 4,5-dihydro-1-benzoxepin-3-one.

Molecular Properties

Compound Name4,5-dihydro-1-benzoxepin-3-one
PubChem CID11367177
Molecular FormulaC10H10O2
Molecular Weight162.19 g/mol
Exact Mass162.07
IUPAC Name4,5-dihydro-1-benzoxepin-3-one
SMILESO=C1CCc2ccccc2OC1
InChIInChI=1S/C10H10O2/c11-9-6-5-8-3-1-2-4-10(8)12-7-9/h1-4H,5-7H2
InChIKeyKKXKJOBVUSXAFR-UHFFFAOYSA-N
XLogP1.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1-benzoxepin-3-one?
The IUPAC name of 4,5-dihydro-1-benzoxepin-3-one (CID 11367177) is 4,5-dihydro-1-benzoxepin-3-one.
What is the SMILES notation for 4,5-dihydro-1-benzoxepin-3-one?
The canonical SMILES for 4,5-dihydro-1-benzoxepin-3-one is O=C1CCc2ccccc2OC1.
What is the InChIKey of 4,5-dihydro-1-benzoxepin-3-one?
The InChIKey is KKXKJOBVUSXAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2/c11-9-6-5-8-3-1-2-4-10(8)12-7-9/h1-4H,5-7H2.
What are the key properties of 4,5-dihydro-1-benzoxepin-3-one?
4,5-dihydro-1-benzoxepin-3-one has a molecular weight of 162.19 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1-benzoxepin-3-one is sourced from PubChem (CID 11367177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).