4-bromo-3,4-dihydro-2H-oxepin-7-one

C6H7BrO2 — CID 86179692

IUPAC4-bromo-3,4-dihydro-2H-oxepin-7-one
SMILESO=C1C=CC(Br)CCO1
InChIInChI=1S/C6H7BrO2/c7-5-1-2-6(8)9-4-3-5/h1-2,5H,3-4H2
InChIKeyRCSGAYDBEXZGOC-UHFFFAOYSA-N
MW191.02 g/mol
LogP1.25
Rot. Bonds

About 4-bromo-3,4-dihydro-2H-oxepin-7-one

4-bromo-3,4-dihydro-2H-oxepin-7-one (PubChem CID 86179692) has the molecular formula C6H7BrO2 and a molecular weight of 191.02 g/mol. Its IUPAC name is 4-bromo-3,4-dihydro-2H-oxepin-7-one.

Molecular Properties

Compound Name4-bromo-3,4-dihydro-2H-oxepin-7-one
PubChem CID86179692
Molecular FormulaC6H7BrO2
Molecular Weight191.02 g/mol
Exact Mass189.96
IUPAC Name4-bromo-3,4-dihydro-2H-oxepin-7-one
SMILESO=C1C=CC(Br)CCO1
InChIInChI=1S/C6H7BrO2/c7-5-1-2-6(8)9-4-3-5/h1-2,5H,3-4H2
InChIKeyRCSGAYDBEXZGOC-UHFFFAOYSA-N
XLogP1.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.02
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,4-dihydro-2H-oxepin-7-one?
The IUPAC name of 4-bromo-3,4-dihydro-2H-oxepin-7-one (CID 86179692) is 4-bromo-3,4-dihydro-2H-oxepin-7-one.
What is the SMILES notation for 4-bromo-3,4-dihydro-2H-oxepin-7-one?
The canonical SMILES for 4-bromo-3,4-dihydro-2H-oxepin-7-one is O=C1C=CC(Br)CCO1.
What is the InChIKey of 4-bromo-3,4-dihydro-2H-oxepin-7-one?
The InChIKey is RCSGAYDBEXZGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrO2/c7-5-1-2-6(8)9-4-3-5/h1-2,5H,3-4H2.
What are the key properties of 4-bromo-3,4-dihydro-2H-oxepin-7-one?
4-bromo-3,4-dihydro-2H-oxepin-7-one has a molecular weight of 191.02 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,4-dihydro-2H-oxepin-7-one is sourced from PubChem (CID 86179692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).