2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone

C7H12BrNO2 — CID 103355718

IUPAC2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
SMILESCC1(O)CCN(C(=O)CBr)C1
InChIInChI=1S/C7H12BrNO2/c1-7(11)2-3-9(5-7)6(10)4-8/h11H,2-5H2,1H3
InChIKeyWXMXDNILNGLEIP-UHFFFAOYSA-N
MW222.08 g/mol
LogP0.36
Rot. Bonds1

About 2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone

2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone (PubChem CID 103355718) has the molecular formula C7H12BrNO2 and a molecular weight of 222.08 g/mol. Its IUPAC name is 2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
PubChem CID103355718
Molecular FormulaC7H12BrNO2
Molecular Weight222.08 g/mol
Exact Mass221.01
IUPAC Name2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
SMILESCC1(O)CCN(C(=O)CBr)C1
InChIInChI=1S/C7H12BrNO2/c1-7(11)2-3-9(5-7)6(10)4-8/h11H,2-5H2,1H3
InChIKeyWXMXDNILNGLEIP-UHFFFAOYSA-N
XLogP0.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.08
LogP ≤ 50.36
H-Bond Donors ≤ 51
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-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone (CID 103355718) is 2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone is CC1(O)CCN(C(=O)CBr)C1.
What is the InChIKey of 2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
The InChIKey is WXMXDNILNGLEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNO2/c1-7(11)2-3-9(5-7)6(10)4-8/h11H,2-5H2,1H3.
What are the key properties of 2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone has a molecular weight of 222.08 g/mol, XLogP of 0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 103355718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).