4-(bromomethyl)-1-(1-pyridin-3-ylpropyl)pyrrolidin-2-one

C13H17BrN2O — CID 168503296

IUPAC4-(bromomethyl)-1-(1-pyridin-3-ylpropyl)pyrrolidin-2-one
SMILESCCC(c1cccnc1)N1CC(CBr)CC1=O
InChIInChI=1S/C13H17BrN2O/c1-2-12(11-4-3-5-15-8-11)16-9-10(7-14)6-13(16)17/h3-5,8,10,12H,2,6-7,9H2,1H3
InChIKeyORQHYRFYEDIMRA-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.78
Rot. Bonds4

About 4-(bromomethyl)-1-(1-pyridin-3-ylpropyl)pyrrolidin-2-one

4-(bromomethyl)-1-(1-pyridin-3-ylpropyl)pyrrolidin-2-one (PubChem CID 168503296) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(1-pyridin-3-ylpropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(1-pyridin-3-ylpropyl)pyrrolidin-2-one
PubChem CID168503296
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name4-(bromomethyl)-1-(1-pyridin-3-ylpropyl)pyrrolidin-2-one
SMILESCCC(c1cccnc1)N1CC(CBr)CC1=O
InChIInChI=1S/C13H17BrN2O/c1-2-12(11-4-3-5-15-8-11)16-9-10(7-14)6-13(16)17/h3-5,8,10,12H,2,6-7,9H2,1H3
InChIKeyORQHYRFYEDIMRA-UHFFFAOYSA-N
XLogP2.78
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-1-(1-pyridin-3-ylpropyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-1-(1-pyridin-3-ylpropyl)pyrrolidin-2-one
CID 168701544
S-[5-oxo-1-(1-pyridin-3-ylpropyl)pyrrolidin-3-yl] ethanethioate
CID 168704368
4-(bromomethyl)-1-[1-(3,4-dimethoxyphenyl)propyl]pyrrolidin-2-one
CID 168503293
4-chloro-1-(1-pyridin-3-ylethyl)pyrrolidin-2-one
CID 168686908
4-(bromomethyl)-1-[(1S)-1-(4-bromophenyl)ethyl]pyrrolidin-2-one
CID 168503355
4-(bromomethyl)-1-(4-pyridin-3-yloxyphenyl)pyrrolidin-2-one
CID 168505594
4-(bromomethyl)-1-(3-methylbutan-2-yl)pyrrolidin-2-one
CID 168503197
1-[(1S)-1-pyridin-3-ylpropyl]piperazine
CID 92764058
4-(bromomethyl)-1-[1-(4-propoxyphenyl)ethyl]pyrrolidin-2-one
CID 168503312
2-(2,6-dimethylpiperidin-1-yl)-2-pyridin-3-ylethanamine
CID 82041284
S-[5-oxo-1-(1-phenylpropyl)pyrrolidin-3-yl] ethanethioate
CID 168704367
4-(bromomethyl)-1-(3-propan-2-ylphenyl)pyrrolidin-2-one
CID 168503684

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(1-pyridin-3-ylpropyl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(1-pyridin-3-ylpropyl)pyrrolidin-2-one (CID 168503296) is 4-(bromomethyl)-1-(1-pyridin-3-ylpropyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(1-pyridin-3-ylpropyl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(1-pyridin-3-ylpropyl)pyrrolidin-2-one is CCC(c1cccnc1)N1CC(CBr)CC1=O.
What is the InChIKey of 4-(bromomethyl)-1-(1-pyridin-3-ylpropyl)pyrrolidin-2-one?
The InChIKey is ORQHYRFYEDIMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-2-12(11-4-3-5-15-8-11)16-9-10(7-14)6-13(16)17/h3-5,8,10,12H,2,6-7,9H2,1H3.
What are the key properties of 4-(bromomethyl)-1-(1-pyridin-3-ylpropyl)pyrrolidin-2-one?
4-(bromomethyl)-1-(1-pyridin-3-ylpropyl)pyrrolidin-2-one has a molecular weight of 297.20 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(1-pyridin-3-ylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 168503296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).