2-bromo-1-(3-ethyl-3-methylazetidin-1-yl)ethanone

C8H14BrNO — CID 130921516

IUPAC2-bromo-1-(3-ethyl-3-methylazetidin-1-yl)ethanone
SMILESCCC1(C)CN(C(=O)CBr)C1
InChIInChI=1S/C8H14BrNO/c1-3-8(2)5-10(6-8)7(11)4-9/h3-6H2,1-2H3
InChIKeyOLGHZMXDSYPLJQ-UHFFFAOYSA-N
MW220.11 g/mol
LogP1.64
Rot. Bonds2

About 2-bromo-1-(3-ethyl-3-methylazetidin-1-yl)ethanone

2-bromo-1-(3-ethyl-3-methylazetidin-1-yl)ethanone (PubChem CID 130921516) has the molecular formula C8H14BrNO and a molecular weight of 220.11 g/mol. Its IUPAC name is 2-bromo-1-(3-ethyl-3-methylazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3-ethyl-3-methylazetidin-1-yl)ethanone
PubChem CID130921516
Molecular FormulaC8H14BrNO
Molecular Weight220.11 g/mol
Exact Mass219.03
IUPAC Name2-bromo-1-(3-ethyl-3-methylazetidin-1-yl)ethanone
SMILESCCC1(C)CN(C(=O)CBr)C1
InChIInChI=1S/C8H14BrNO/c1-3-8(2)5-10(6-8)7(11)4-9/h3-6H2,1-2H3
InChIKeyOLGHZMXDSYPLJQ-UHFFFAOYSA-N
XLogP1.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.11
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-ethyl-3-methylazetidin-1-yl)ethanone?
The IUPAC name of 2-bromo-1-(3-ethyl-3-methylazetidin-1-yl)ethanone (CID 130921516) is 2-bromo-1-(3-ethyl-3-methylazetidin-1-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(3-ethyl-3-methylazetidin-1-yl)ethanone?
The canonical SMILES for 2-bromo-1-(3-ethyl-3-methylazetidin-1-yl)ethanone is CCC1(C)CN(C(=O)CBr)C1.
What is the InChIKey of 2-bromo-1-(3-ethyl-3-methylazetidin-1-yl)ethanone?
The InChIKey is OLGHZMXDSYPLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNO/c1-3-8(2)5-10(6-8)7(11)4-9/h3-6H2,1-2H3.
What are the key properties of 2-bromo-1-(3-ethyl-3-methylazetidin-1-yl)ethanone?
2-bromo-1-(3-ethyl-3-methylazetidin-1-yl)ethanone has a molecular weight of 220.11 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-ethyl-3-methylazetidin-1-yl)ethanone is sourced from PubChem (CID 130921516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).