2-bromo-1-(3-methyloxan-4-yl)ethanone

C8H13BrO2 — CID 126604910

IUPAC2-bromo-1-(3-methyloxan-4-yl)ethanone
SMILESCC1COCCC1C(=O)CBr
InChIInChI=1S/C8H13BrO2/c1-6-5-11-3-2-7(6)8(10)4-9/h6-7H,2-5H2,1H3
InChIKeyLVOHZXVUBPDLLD-UHFFFAOYSA-N
MW221.09 g/mol
LogP1.62
Rot. Bonds2

About 2-bromo-1-(3-methyloxan-4-yl)ethanone

2-bromo-1-(3-methyloxan-4-yl)ethanone (PubChem CID 126604910) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is 2-bromo-1-(3-methyloxan-4-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3-methyloxan-4-yl)ethanone
PubChem CID126604910
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Name2-bromo-1-(3-methyloxan-4-yl)ethanone
SMILESCC1COCCC1C(=O)CBr
InChIInChI=1S/C8H13BrO2/c1-6-5-11-3-2-7(6)8(10)4-9/h6-7H,2-5H2,1H3
InChIKeyLVOHZXVUBPDLLD-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
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 2-bromo-1-(3-methyloxan-4-yl)ethanone?
The IUPAC name of 2-bromo-1-(3-methyloxan-4-yl)ethanone (CID 126604910) is 2-bromo-1-(3-methyloxan-4-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(3-methyloxan-4-yl)ethanone?
The canonical SMILES for 2-bromo-1-(3-methyloxan-4-yl)ethanone is CC1COCCC1C(=O)CBr.
What is the InChIKey of 2-bromo-1-(3-methyloxan-4-yl)ethanone?
The InChIKey is LVOHZXVUBPDLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO2/c1-6-5-11-3-2-7(6)8(10)4-9/h6-7H,2-5H2,1H3.
What are the key properties of 2-bromo-1-(3-methyloxan-4-yl)ethanone?
2-bromo-1-(3-methyloxan-4-yl)ethanone has a molecular weight of 221.09 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-methyloxan-4-yl)ethanone is sourced from PubChem (CID 126604910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).