1-bromo-1-(oxan-4-yl)propan-2-one

C8H13BrO2 — CID 116859848

IUPAC1-bromo-1-(oxan-4-yl)propan-2-one
SMILESCC(=O)C(Br)C1CCOCC1
InChIInChI=1S/C8H13BrO2/c1-6(10)8(9)7-2-4-11-5-3-7/h7-8H,2-5H2,1H3
InChIKeyKFMMZIJXQVZOEK-UHFFFAOYSA-N
MW221.09 g/mol
LogP1.77
Rot. Bonds2

About 1-bromo-1-(oxan-4-yl)propan-2-one

1-bromo-1-(oxan-4-yl)propan-2-one (PubChem CID 116859848) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is 1-bromo-1-(oxan-4-yl)propan-2-one.

Molecular Properties

Compound Name1-bromo-1-(oxan-4-yl)propan-2-one
PubChem CID116859848
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Name1-bromo-1-(oxan-4-yl)propan-2-one
SMILESCC(=O)C(Br)C1CCOCC1
InChIInChI=1S/C8H13BrO2/c1-6(10)8(9)7-2-4-11-5-3-7/h7-8H,2-5H2,1H3
InChIKeyKFMMZIJXQVZOEK-UHFFFAOYSA-N
XLogP1.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 51.77
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 1-bromo-1-(oxan-4-yl)propan-2-one?
The IUPAC name of 1-bromo-1-(oxan-4-yl)propan-2-one (CID 116859848) is 1-bromo-1-(oxan-4-yl)propan-2-one.
What is the SMILES notation for 1-bromo-1-(oxan-4-yl)propan-2-one?
The canonical SMILES for 1-bromo-1-(oxan-4-yl)propan-2-one is CC(=O)C(Br)C1CCOCC1.
What is the InChIKey of 1-bromo-1-(oxan-4-yl)propan-2-one?
The InChIKey is KFMMZIJXQVZOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO2/c1-6(10)8(9)7-2-4-11-5-3-7/h7-8H,2-5H2,1H3.
What are the key properties of 1-bromo-1-(oxan-4-yl)propan-2-one?
1-bromo-1-(oxan-4-yl)propan-2-one has a molecular weight of 221.09 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-(oxan-4-yl)propan-2-one is sourced from PubChem (CID 116859848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).