1H-2-benzoxepin-3-one

C10H8O2 — CID 102501510

IUPAC1H-2-benzoxepin-3-one
SMILESO=C1C=Cc2ccccc2CO1
InChIInChI=1S/C10H8O2/c11-10-6-5-8-3-1-2-4-9(8)7-12-10/h1-6H,7H2
InChIKeyQCNUZTOEPCYXEF-UHFFFAOYSA-N
MW160.17 g/mol
LogP1.76
Rot. Bonds

About 1H-2-benzoxepin-3-one

1H-2-benzoxepin-3-one (PubChem CID 102501510) has the molecular formula C10H8O2 and a molecular weight of 160.17 g/mol. Its IUPAC name is 1H-2-benzoxepin-3-one.

Molecular Properties

Compound Name1H-2-benzoxepin-3-one
PubChem CID102501510
Molecular FormulaC10H8O2
Molecular Weight160.17 g/mol
Exact Mass160.05
IUPAC Name1H-2-benzoxepin-3-one
SMILESO=C1C=Cc2ccccc2CO1
InChIInChI=1S/C10H8O2/c11-10-6-5-8-3-1-2-4-9(8)7-12-10/h1-6H,7H2
InChIKeyQCNUZTOEPCYXEF-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-2-benzoxepin-3-one?
The IUPAC name of 1H-2-benzoxepin-3-one (CID 102501510) is 1H-2-benzoxepin-3-one.
What is the SMILES notation for 1H-2-benzoxepin-3-one?
The canonical SMILES for 1H-2-benzoxepin-3-one is O=C1C=Cc2ccccc2CO1.
What is the InChIKey of 1H-2-benzoxepin-3-one?
The InChIKey is QCNUZTOEPCYXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2/c11-10-6-5-8-3-1-2-4-9(8)7-12-10/h1-6H,7H2.
What are the key properties of 1H-2-benzoxepin-3-one?
1H-2-benzoxepin-3-one has a molecular weight of 160.17 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-2-benzoxepin-3-one is sourced from PubChem (CID 102501510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).