3-(3-bromo-2-oxopyrrolidin-1-yl)-1-methylpyrrolidin-2-one

C9H13BrN2O2 — CID 106254149

IUPAC3-(3-bromo-2-oxopyrrolidin-1-yl)-1-methylpyrrolidin-2-one
SMILESCN1CCC(N2CCC(Br)C2=O)C1=O
InChIInChI=1S/C9H13BrN2O2/c1-11-4-3-7(9(11)14)12-5-2-6(10)8(12)13/h6-7H,2-5H2,1H3
InChIKeyKGZJMWXHRSBMLW-UHFFFAOYSA-N
MW261.12 g/mol
LogP0.21
Rot. Bonds1

About 3-(3-bromo-2-oxopyrrolidin-1-yl)-1-methylpyrrolidin-2-one

3-(3-bromo-2-oxopyrrolidin-1-yl)-1-methylpyrrolidin-2-one (PubChem CID 106254149) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 3-(3-bromo-2-oxopyrrolidin-1-yl)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(3-bromo-2-oxopyrrolidin-1-yl)-1-methylpyrrolidin-2-one
PubChem CID106254149
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name3-(3-bromo-2-oxopyrrolidin-1-yl)-1-methylpyrrolidin-2-one
SMILESCN1CCC(N2CCC(Br)C2=O)C1=O
InChIInChI=1S/C9H13BrN2O2/c1-11-4-3-7(9(11)14)12-5-2-6(10)8(12)13/h6-7H,2-5H2,1H3
InChIKeyKGZJMWXHRSBMLW-UHFFFAOYSA-N
XLogP0.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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CID 63788586
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(3S)-3-bromo-1-cyclohexylpyrrolidin-2-one
CID 124508773
3-bromo-1-(oxan-4-yl)pyrrolidin-2-one
CID 63788054
3-bromo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-2-one
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(3R)-3-tert-butyl-1-methylpyrrolidin-2-one
CID 155363836
3-(3-bromo-2-oxopyrrolidin-1-yl)azetidine-1-carboxylic acid
CID 19610126
1,3-dimethylpyrrolidin-2-one;ethane
CID 142056309
1-methyl-3-phosphanylpyrrolidin-2-one
CID 90168334
(3S)-1,3-dimethylpyrrolidin-2-one;ethane
CID 144550831
(3R)-3-bromo-1-ethylpyrrolidin-2-one
CID 86332494
1-(1-methyl-2-oxopyrrolidin-3-yl)piperidine-4-carboxamide
CID 166208494

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-oxopyrrolidin-1-yl)-1-methylpyrrolidin-2-one?
The IUPAC name of 3-(3-bromo-2-oxopyrrolidin-1-yl)-1-methylpyrrolidin-2-one (CID 106254149) is 3-(3-bromo-2-oxopyrrolidin-1-yl)-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-(3-bromo-2-oxopyrrolidin-1-yl)-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-(3-bromo-2-oxopyrrolidin-1-yl)-1-methylpyrrolidin-2-one is CN1CCC(N2CCC(Br)C2=O)C1=O.
What is the InChIKey of 3-(3-bromo-2-oxopyrrolidin-1-yl)-1-methylpyrrolidin-2-one?
The InChIKey is KGZJMWXHRSBMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-11-4-3-7(9(11)14)12-5-2-6(10)8(12)13/h6-7H,2-5H2,1H3.
What are the key properties of 3-(3-bromo-2-oxopyrrolidin-1-yl)-1-methylpyrrolidin-2-one?
3-(3-bromo-2-oxopyrrolidin-1-yl)-1-methylpyrrolidin-2-one has a molecular weight of 261.12 g/mol, XLogP of 0.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-oxopyrrolidin-1-yl)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 106254149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).