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

C10H9BrO2 — CID 82621990

IUPAC7-bromo-3,5-dihydro-2H-1-benzoxepin-4-one
SMILESO=C1CCOc2ccc(Br)cc2C1
InChIInChI=1S/C10H9BrO2/c11-8-1-2-10-7(5-8)6-9(12)3-4-13-10/h1-2,5H,3-4,6H2
InChIKeyYRTVYCOACNKBPV-UHFFFAOYSA-N
MW241.08 g/mol
LogP2.34
Rot. Bonds

About 7-bromo-3,5-dihydro-2H-1-benzoxepin-4-one

7-bromo-3,5-dihydro-2H-1-benzoxepin-4-one (PubChem CID 82621990) has the molecular formula C10H9BrO2 and a molecular weight of 241.08 g/mol. Its IUPAC name is 7-bromo-3,5-dihydro-2H-1-benzoxepin-4-one.

Molecular Properties

Compound Name7-bromo-3,5-dihydro-2H-1-benzoxepin-4-one
PubChem CID82621990
Molecular FormulaC10H9BrO2
Molecular Weight241.08 g/mol
Exact Mass239.98
IUPAC Name7-bromo-3,5-dihydro-2H-1-benzoxepin-4-one
SMILESO=C1CCOc2ccc(Br)cc2C1
InChIInChI=1S/C10H9BrO2/c11-8-1-2-10-7(5-8)6-9(12)3-4-13-10/h1-2,5H,3-4,6H2
InChIKeyYRTVYCOACNKBPV-UHFFFAOYSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,5-dihydro-2H-1-benzoxepin-4-one?
The IUPAC name of 7-bromo-3,5-dihydro-2H-1-benzoxepin-4-one (CID 82621990) is 7-bromo-3,5-dihydro-2H-1-benzoxepin-4-one.
What is the SMILES notation for 7-bromo-3,5-dihydro-2H-1-benzoxepin-4-one?
The canonical SMILES for 7-bromo-3,5-dihydro-2H-1-benzoxepin-4-one is O=C1CCOc2ccc(Br)cc2C1.
What is the InChIKey of 7-bromo-3,5-dihydro-2H-1-benzoxepin-4-one?
The InChIKey is YRTVYCOACNKBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO2/c11-8-1-2-10-7(5-8)6-9(12)3-4-13-10/h1-2,5H,3-4,6H2.
What are the key properties of 7-bromo-3,5-dihydro-2H-1-benzoxepin-4-one?
7-bromo-3,5-dihydro-2H-1-benzoxepin-4-one has a molecular weight of 241.08 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,5-dihydro-2H-1-benzoxepin-4-one is sourced from PubChem (CID 82621990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).