1-(2-bromoethyl)-3,3-dimethylpyrrolidin-2-one

C8H14BrNO — CID 130581654

IUPAC1-(2-bromoethyl)-3,3-dimethylpyrrolidin-2-one
SMILESCC1(C)CCN(CCBr)C1=O
InChIInChI=1S/C8H14BrNO/c1-8(2)3-5-10(6-4-9)7(8)11/h3-6H2,1-2H3
InChIKeyBSPXHAAPNOBQAQ-UHFFFAOYSA-N
MW220.11 g/mol
LogP1.64
Rot. Bonds2

About 1-(2-bromoethyl)-3,3-dimethylpyrrolidin-2-one

1-(2-bromoethyl)-3,3-dimethylpyrrolidin-2-one (PubChem CID 130581654) has the molecular formula C8H14BrNO and a molecular weight of 220.11 g/mol. Its IUPAC name is 1-(2-bromoethyl)-3,3-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-bromoethyl)-3,3-dimethylpyrrolidin-2-one
PubChem CID130581654
Molecular FormulaC8H14BrNO
Molecular Weight220.11 g/mol
Exact Mass219.03
IUPAC Name1-(2-bromoethyl)-3,3-dimethylpyrrolidin-2-one
SMILESCC1(C)CCN(CCBr)C1=O
InChIInChI=1S/C8H14BrNO/c1-8(2)3-5-10(6-4-9)7(8)11/h3-6H2,1-2H3
InChIKeyBSPXHAAPNOBQAQ-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 1-(2-bromoethyl)-3,3-dimethylpyrrolidin-2-one?
The IUPAC name of 1-(2-bromoethyl)-3,3-dimethylpyrrolidin-2-one (CID 130581654) is 1-(2-bromoethyl)-3,3-dimethylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-bromoethyl)-3,3-dimethylpyrrolidin-2-one?
The canonical SMILES for 1-(2-bromoethyl)-3,3-dimethylpyrrolidin-2-one is CC1(C)CCN(CCBr)C1=O.
What is the InChIKey of 1-(2-bromoethyl)-3,3-dimethylpyrrolidin-2-one?
The InChIKey is BSPXHAAPNOBQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNO/c1-8(2)3-5-10(6-4-9)7(8)11/h3-6H2,1-2H3.
What are the key properties of 1-(2-bromoethyl)-3,3-dimethylpyrrolidin-2-one?
1-(2-bromoethyl)-3,3-dimethylpyrrolidin-2-one 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 1-(2-bromoethyl)-3,3-dimethylpyrrolidin-2-one is sourced from PubChem (CID 130581654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).