1-(2-bromo-2-methylpropanoyl)-4-methylpyrrolidin-2-one

C9H14BrNO2 — CID 114328653

IUPAC1-(2-bromo-2-methylpropanoyl)-4-methylpyrrolidin-2-one
SMILESCC1CC(=O)N(C(=O)C(C)(C)Br)C1
InChIInChI=1S/C9H14BrNO2/c1-6-4-7(12)11(5-6)8(13)9(2,3)10/h6H,4-5H2,1-3H3
InChIKeyMFUYKMRTTPBRBS-UHFFFAOYSA-N
MW248.12 g/mol
LogP1.55
Rot. Bonds1

About 1-(2-bromo-2-methylpropanoyl)-4-methylpyrrolidin-2-one

1-(2-bromo-2-methylpropanoyl)-4-methylpyrrolidin-2-one (PubChem CID 114328653) has the molecular formula C9H14BrNO2 and a molecular weight of 248.12 g/mol. Its IUPAC name is 1-(2-bromo-2-methylpropanoyl)-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-bromo-2-methylpropanoyl)-4-methylpyrrolidin-2-one
PubChem CID114328653
Molecular FormulaC9H14BrNO2
Molecular Weight248.12 g/mol
Exact Mass247.02
IUPAC Name1-(2-bromo-2-methylpropanoyl)-4-methylpyrrolidin-2-one
SMILESCC1CC(=O)N(C(=O)C(C)(C)Br)C1
InChIInChI=1S/C9H14BrNO2/c1-6-4-7(12)11(5-6)8(13)9(2,3)10/h6H,4-5H2,1-3H3
InChIKeyMFUYKMRTTPBRBS-UHFFFAOYSA-N
XLogP1.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 51.55
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-(2-bromo-2-methylpropanoyl)-4-methylpyrrolidin-2-one?
The IUPAC name of 1-(2-bromo-2-methylpropanoyl)-4-methylpyrrolidin-2-one (CID 114328653) is 1-(2-bromo-2-methylpropanoyl)-4-methylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-bromo-2-methylpropanoyl)-4-methylpyrrolidin-2-one?
The canonical SMILES for 1-(2-bromo-2-methylpropanoyl)-4-methylpyrrolidin-2-one is CC1CC(=O)N(C(=O)C(C)(C)Br)C1.
What is the InChIKey of 1-(2-bromo-2-methylpropanoyl)-4-methylpyrrolidin-2-one?
The InChIKey is MFUYKMRTTPBRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNO2/c1-6-4-7(12)11(5-6)8(13)9(2,3)10/h6H,4-5H2,1-3H3.
What are the key properties of 1-(2-bromo-2-methylpropanoyl)-4-methylpyrrolidin-2-one?
1-(2-bromo-2-methylpropanoyl)-4-methylpyrrolidin-2-one has a molecular weight of 248.12 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-2-methylpropanoyl)-4-methylpyrrolidin-2-one is sourced from PubChem (CID 114328653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).