(3S)-3-bromo-1-pyridin-2-ylpyrrolidin-2-one

C9H9BrN2O — CID 70147922

IUPAC(3S)-3-bromo-1-pyridin-2-ylpyrrolidin-2-one
SMILESO=C1[C@@H](Br)CCN1c1ccccn1
InChIInChI=1S/C9H9BrN2O/c10-7-4-6-12(9(7)13)8-3-1-2-5-11-8/h1-3,5,7H,4,6H2/t7-/m0/s1
InChIKeyJPCKIIKLHQPWFV-ZETCQYMHSA-N
MW241.09 g/mol
LogP1.58
Rot. Bonds1

About (3S)-3-bromo-1-pyridin-2-ylpyrrolidin-2-one

(3S)-3-bromo-1-pyridin-2-ylpyrrolidin-2-one (PubChem CID 70147922) has the molecular formula C9H9BrN2O and a molecular weight of 241.09 g/mol. Its IUPAC name is (3S)-3-bromo-1-pyridin-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-bromo-1-pyridin-2-ylpyrrolidin-2-one
PubChem CID70147922
Molecular FormulaC9H9BrN2O
Molecular Weight241.09 g/mol
Exact Mass239.99
IUPAC Name(3S)-3-bromo-1-pyridin-2-ylpyrrolidin-2-one
SMILESO=C1[C@@H](Br)CCN1c1ccccn1
InChIInChI=1S/C9H9BrN2O/c10-7-4-6-12(9(7)13)8-3-1-2-5-11-8/h1-3,5,7H,4,6H2/t7-/m0/s1
InChIKeyJPCKIIKLHQPWFV-ZETCQYMHSA-N
XLogP1.58
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.09
LogP ≤ 51.58
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

(3R)-3-bromo-1-pyrimidin-2-ylpyrrolidin-2-one
CID 95212398
3-(1H-pyrazol-4-yl)-1-pyridin-2-ylpyrrolidin-2-one
CID 67303473
3-methyl-1-pyridin-2-yl-1,4-diazepan-2-one
CID 115102065
1-pyridin-2-yl-3,4-dihydro-2H-quinolin-4-ol
CID 141319516
3,4-dichloro-1-pyridin-2-yl-2H-pyrrol-5-one
CID 20820538
3-bromo-1-(4-phenoxyphenyl)pyrrolidin-2-one
CID 63788916
(3R)-3-bromo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 97300292
2-pyridin-2-yl-3,4-dihydroisoquinolin-1-one
CID 162411667
4-chloro-1-pyridin-2-ylpyrrolidin-2-one
CID 168690022
(1R,2S,6R,7S)-4-pyridin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6950417
(1R,2S,6R,7R)-4-pyridin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23308558
3-bromo-1-(4-iodophenyl)pyrrolidin-2-one
CID 63788578

Frequently Asked Questions

What is the IUPAC name of (3S)-3-bromo-1-pyridin-2-ylpyrrolidin-2-one?
The IUPAC name of (3S)-3-bromo-1-pyridin-2-ylpyrrolidin-2-one (CID 70147922) is (3S)-3-bromo-1-pyridin-2-ylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-bromo-1-pyridin-2-ylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-bromo-1-pyridin-2-ylpyrrolidin-2-one is O=C1[C@@H](Br)CCN1c1ccccn1.
What is the InChIKey of (3S)-3-bromo-1-pyridin-2-ylpyrrolidin-2-one?
The InChIKey is JPCKIIKLHQPWFV-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H9BrN2O/c10-7-4-6-12(9(7)13)8-3-1-2-5-11-8/h1-3,5,7H,4,6H2/t7-/m0/s1.
What are the key properties of (3S)-3-bromo-1-pyridin-2-ylpyrrolidin-2-one?
(3S)-3-bromo-1-pyridin-2-ylpyrrolidin-2-one has a molecular weight of 241.09 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-bromo-1-pyridin-2-ylpyrrolidin-2-one is sourced from PubChem (CID 70147922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).