3,4-dihydro-1H-2-benzoxepin-5-one

C10H10O2 — CID 83669997

IUPAC3,4-dihydro-1H-2-benzoxepin-5-one
SMILESO=C1CCOCc2ccccc21
InChIInChI=1S/C10H10O2/c11-10-5-6-12-7-8-3-1-2-4-9(8)10/h1-4H,5-7H2
InChIKeyMGFJWNCDNLWKQI-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.79
Rot. Bonds

About 3,4-dihydro-1H-2-benzoxepin-5-one

3,4-dihydro-1H-2-benzoxepin-5-one (PubChem CID 83669997) has the molecular formula C10H10O2 and a molecular weight of 162.19 g/mol. Its IUPAC name is 3,4-dihydro-1H-2-benzoxepin-5-one.

Molecular Properties

Compound Name3,4-dihydro-1H-2-benzoxepin-5-one
PubChem CID83669997
Molecular FormulaC10H10O2
Molecular Weight162.19 g/mol
Exact Mass162.07
IUPAC Name3,4-dihydro-1H-2-benzoxepin-5-one
SMILESO=C1CCOCc2ccccc21
InChIInChI=1S/C10H10O2/c11-10-5-6-12-7-8-3-1-2-4-9(8)10/h1-4H,5-7H2
InChIKeyMGFJWNCDNLWKQI-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-2-benzoxepin-5-one?
The IUPAC name of 3,4-dihydro-1H-2-benzoxepin-5-one (CID 83669997) is 3,4-dihydro-1H-2-benzoxepin-5-one.
What is the SMILES notation for 3,4-dihydro-1H-2-benzoxepin-5-one?
The canonical SMILES for 3,4-dihydro-1H-2-benzoxepin-5-one is O=C1CCOCc2ccccc21.
What is the InChIKey of 3,4-dihydro-1H-2-benzoxepin-5-one?
The InChIKey is MGFJWNCDNLWKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2/c11-10-5-6-12-7-8-3-1-2-4-9(8)10/h1-4H,5-7H2.
What are the key properties of 3,4-dihydro-1H-2-benzoxepin-5-one?
3,4-dihydro-1H-2-benzoxepin-5-one has a molecular weight of 162.19 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-2-benzoxepin-5-one is sourced from PubChem (CID 83669997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).