4-(bromomethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-2-one

C13H16BrNO2 — CID 168505147

IUPAC4-(bromomethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1Cc1cccc(CO)c1
InChIInChI=1S/C13H16BrNO2/c14-6-12-5-13(17)15(8-12)7-10-2-1-3-11(4-10)9-16/h1-4,12,16H,5-9H2
InChIKeyGQPYUXPUNODDRV-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.92
Rot. Bonds4

About 4-(bromomethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-2-one

4-(bromomethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 168505147) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-2-one
PubChem CID168505147
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name4-(bromomethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1Cc1cccc(CO)c1
InChIInChI=1S/C13H16BrNO2/c14-6-12-5-13(17)15(8-12)7-10-2-1-3-11(4-10)9-16/h1-4,12,16H,5-9H2
InChIKeyGQPYUXPUNODDRV-UHFFFAOYSA-N
XLogP1.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]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

1-benzyl-4-(bromomethyl)pyrrolidin-2-one
CID 46703995
1-[[3-(hydroxymethyl)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 168709549
1-[[3-(hydroxymethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 168697437
1-[(4-bromo-3-chlorophenyl)methyl]-4-(bromomethyl)pyrrolidin-2-one
CID 168505063
4-(bromomethyl)-1-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-2-one
CID 168504374
4-(bromomethyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one
CID 168505088
4-(bromomethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-2-one
CID 168505067
(4R)-4-amino-1-[(3-hydroxyphenyl)methyl]pyrrolidin-2-one
CID 59905935
4-(bromomethyl)-1-[(3-fluoro-5-methylphenyl)methyl]pyrrolidin-2-one
CID 168504623
4-(bromomethyl)-1-[3-(2-hydroxyethyl)phenyl]pyrrolidin-2-one
CID 168506138
4-(bromomethyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-one
CID 168505091
1-[2-(3-bromophenyl)ethyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663110

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-2-one (CID 168505147) is 4-(bromomethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-2-one is O=C1CC(CBr)CN1Cc1cccc(CO)c1.
What is the InChIKey of 4-(bromomethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is GQPYUXPUNODDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c14-6-12-5-13(17)15(8-12)7-10-2-1-3-11(4-10)9-16/h1-4,12,16H,5-9H2.
What are the key properties of 4-(bromomethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-2-one?
4-(bromomethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 298.18 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 168505147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).