3-bromo-1,3-oxazepan-4-one

C5H8BrNO2 — CID 155175783

IUPAC3-bromo-1,3-oxazepan-4-one
SMILESO=C1CCCOCN1Br
InChIInChI=1S/C5H8BrNO2/c6-7-4-9-3-1-2-5(7)8/h1-4H2
InChIKeyVVZVMLJUCIMDQX-UHFFFAOYSA-N
MW194.03 g/mol
LogP0.89
Rot. Bonds

About 3-bromo-1,3-oxazepan-4-one

3-bromo-1,3-oxazepan-4-one (PubChem CID 155175783) has the molecular formula C5H8BrNO2 and a molecular weight of 194.03 g/mol. Its IUPAC name is 3-bromo-1,3-oxazepan-4-one.

Molecular Properties

Compound Name3-bromo-1,3-oxazepan-4-one
PubChem CID155175783
Molecular FormulaC5H8BrNO2
Molecular Weight194.03 g/mol
Exact Mass192.97
IUPAC Name3-bromo-1,3-oxazepan-4-one
SMILESO=C1CCCOCN1Br
InChIInChI=1S/C5H8BrNO2/c6-7-4-9-3-1-2-5(7)8/h1-4H2
InChIKeyVVZVMLJUCIMDQX-UHFFFAOYSA-N
XLogP0.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.03
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,3-oxazepan-4-one?
The IUPAC name of 3-bromo-1,3-oxazepan-4-one (CID 155175783) is 3-bromo-1,3-oxazepan-4-one.
What is the SMILES notation for 3-bromo-1,3-oxazepan-4-one?
The canonical SMILES for 3-bromo-1,3-oxazepan-4-one is O=C1CCCOCN1Br.
What is the InChIKey of 3-bromo-1,3-oxazepan-4-one?
The InChIKey is VVZVMLJUCIMDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrNO2/c6-7-4-9-3-1-2-5(7)8/h1-4H2.
What are the key properties of 3-bromo-1,3-oxazepan-4-one?
3-bromo-1,3-oxazepan-4-one has a molecular weight of 194.03 g/mol, XLogP of 0.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,3-oxazepan-4-one is sourced from PubChem (CID 155175783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).