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

C10H9BrO2 — CID 43153232

IUPAC9-bromo-3,4-dihydro-2H-1-benzoxepin-5-one
SMILESO=C1CCCOc2c(Br)cccc21
InChIInChI=1S/C10H9BrO2/c11-8-4-1-3-7-9(12)5-2-6-13-10(7)8/h1,3-4H,2,5-6H2
InChIKeyQRVUNSFWSWJJHJ-UHFFFAOYSA-N
MW241.08 g/mol
LogP2.80
Rot. Bonds

About 9-bromo-3,4-dihydro-2H-1-benzoxepin-5-one

9-bromo-3,4-dihydro-2H-1-benzoxepin-5-one (PubChem CID 43153232) has the molecular formula C10H9BrO2 and a molecular weight of 241.08 g/mol. Its IUPAC name is 9-bromo-3,4-dihydro-2H-1-benzoxepin-5-one.

Molecular Properties

Compound Name9-bromo-3,4-dihydro-2H-1-benzoxepin-5-one
PubChem CID43153232
Molecular FormulaC10H9BrO2
Molecular Weight241.08 g/mol
Exact Mass239.98
IUPAC Name9-bromo-3,4-dihydro-2H-1-benzoxepin-5-one
SMILESO=C1CCCOc2c(Br)cccc21
InChIInChI=1S/C10H9BrO2/c11-8-4-1-3-7-9(12)5-2-6-13-10(7)8/h1,3-4H,2,5-6H2
InChIKeyQRVUNSFWSWJJHJ-UHFFFAOYSA-N
XLogP2.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.08
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-3,4-dihydro-2H-1-benzoxepin-5-one?
The IUPAC name of 9-bromo-3,4-dihydro-2H-1-benzoxepin-5-one (CID 43153232) is 9-bromo-3,4-dihydro-2H-1-benzoxepin-5-one.
What is the SMILES notation for 9-bromo-3,4-dihydro-2H-1-benzoxepin-5-one?
The canonical SMILES for 9-bromo-3,4-dihydro-2H-1-benzoxepin-5-one is O=C1CCCOc2c(Br)cccc21.
What is the InChIKey of 9-bromo-3,4-dihydro-2H-1-benzoxepin-5-one?
The InChIKey is QRVUNSFWSWJJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO2/c11-8-4-1-3-7-9(12)5-2-6-13-10(7)8/h1,3-4H,2,5-6H2.
What are the key properties of 9-bromo-3,4-dihydro-2H-1-benzoxepin-5-one?
9-bromo-3,4-dihydro-2H-1-benzoxepin-5-one has a molecular weight of 241.08 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-3,4-dihydro-2H-1-benzoxepin-5-one is sourced from PubChem (CID 43153232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).