4-(bromomethyl)-1-(2,6-diethylphenyl)pyrrolidin-2-one

C15H20BrNO — CID 168503911

IUPAC4-(bromomethyl)-1-(2,6-diethylphenyl)pyrrolidin-2-one
SMILESCCc1cccc(CC)c1N1CC(CBr)CC1=O
InChIInChI=1S/C15H20BrNO/c1-3-12-6-5-7-13(4-2)15(12)17-10-11(9-16)8-14(17)18/h5-7,11H,3-4,8-10H2,1-2H3
InChIKeyXFTFIKPQLSTYIZ-UHFFFAOYSA-N
MW310.23 g/mol
LogP3.56
Rot. Bonds4

About 4-(bromomethyl)-1-(2,6-diethylphenyl)pyrrolidin-2-one

4-(bromomethyl)-1-(2,6-diethylphenyl)pyrrolidin-2-one (PubChem CID 168503911) has the molecular formula C15H20BrNO and a molecular weight of 310.23 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(2,6-diethylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(2,6-diethylphenyl)pyrrolidin-2-one
PubChem CID168503911
Molecular FormulaC15H20BrNO
Molecular Weight310.23 g/mol
Exact Mass309.07
IUPAC Name4-(bromomethyl)-1-(2,6-diethylphenyl)pyrrolidin-2-one
SMILESCCc1cccc(CC)c1N1CC(CBr)CC1=O
InChIInChI=1S/C15H20BrNO/c1-3-12-6-5-7-13(4-2)15(12)17-10-11(9-16)8-14(17)18/h5-7,11H,3-4,8-10H2,1-2H3
InChIKeyXFTFIKPQLSTYIZ-UHFFFAOYSA-N
XLogP3.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-1-(2,6-diethylphenyl)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-(2-ethyl-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669897
4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
4-(bromomethyl)-1-(3-methylphenyl)pyrrolidin-2-one
CID 168504686
4-(bromomethyl)-1-[2-(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168505915
4-(bromomethyl)-1-(2-bromo-3-methylphenyl)pyrrolidin-2-one
CID 168504687
4-(bromomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168505232
6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-pyridin-2-one
CID 168506181
3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-ethylbenzoic acid
CID 168503896
4-(bromomethyl)-1-(3-propan-2-ylphenyl)pyrrolidin-2-one
CID 168503684
4-(bromomethyl)-1-(2-dimethylphosphorylphenyl)pyrrolidin-2-one
CID 168504286
4-(bromomethyl)-1-(2-bromophenyl)pyrrolidin-2-one
CID 168505744
4-(bromomethyl)-1-(4,6-diaminopyrimidin-5-yl)pyrrolidin-2-one
CID 168505923

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(2,6-diethylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(2,6-diethylphenyl)pyrrolidin-2-one (CID 168503911) is 4-(bromomethyl)-1-(2,6-diethylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(2,6-diethylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(2,6-diethylphenyl)pyrrolidin-2-one is CCc1cccc(CC)c1N1CC(CBr)CC1=O.
What is the InChIKey of 4-(bromomethyl)-1-(2,6-diethylphenyl)pyrrolidin-2-one?
The InChIKey is XFTFIKPQLSTYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO/c1-3-12-6-5-7-13(4-2)15(12)17-10-11(9-16)8-14(17)18/h5-7,11H,3-4,8-10H2,1-2H3.
What are the key properties of 4-(bromomethyl)-1-(2,6-diethylphenyl)pyrrolidin-2-one?
4-(bromomethyl)-1-(2,6-diethylphenyl)pyrrolidin-2-one has a molecular weight of 310.23 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(2,6-diethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168503911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).