1-benzyl-4-(bromomethyl)pyrrolidin-2-one

C12H14BrNO — CID 46703995

IUPAC1-benzyl-4-(bromomethyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1Cc1ccccc1
InChIInChI=1S/C12H14BrNO/c13-7-11-6-12(15)14(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyQUVGINIVEUZNKH-UHFFFAOYSA-N
MW268.15 g/mol
LogP2.43
Rot. Bonds3

About 1-benzyl-4-(bromomethyl)pyrrolidin-2-one

1-benzyl-4-(bromomethyl)pyrrolidin-2-one (PubChem CID 46703995) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 1-benzyl-4-(bromomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-4-(bromomethyl)pyrrolidin-2-one
PubChem CID46703995
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name1-benzyl-4-(bromomethyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1Cc1ccccc1
InChIInChI=1S/C12H14BrNO/c13-7-11-6-12(15)14(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyQUVGINIVEUZNKH-UHFFFAOYSA-N
XLogP2.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one
CID 168505088
4-(bromomethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-2-one
CID 168505147
4-(bromomethyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-one
CID 168505091
1-[(4-bromo-3-chlorophenyl)methyl]-4-(bromomethyl)pyrrolidin-2-one
CID 168505063
1-[[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]methyl]pyridin-2-one
CID 135017500
N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]cyclopropanecarboxamide
CID 16919256
(1-benzyl-5-oxopyrrolidin-3-yl)methyl methanesulfonate
CID 71623233
2-(1-benzyl-5-oxopyrrolidin-3-yl)-N-methylacetamide
CID 139763375
N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-2-phenylacetamide
CID 16919346
4-(aminomethyl)-1-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid
CID 14129465
4-(bromomethyl)-1-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-2-one
CID 168504374
4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(bromomethyl)pyrrolidin-2-one?
The IUPAC name of 1-benzyl-4-(bromomethyl)pyrrolidin-2-one (CID 46703995) is 1-benzyl-4-(bromomethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-4-(bromomethyl)pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-4-(bromomethyl)pyrrolidin-2-one is O=C1CC(CBr)CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-(bromomethyl)pyrrolidin-2-one?
The InChIKey is QUVGINIVEUZNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c13-7-11-6-12(15)14(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2.
What are the key properties of 1-benzyl-4-(bromomethyl)pyrrolidin-2-one?
1-benzyl-4-(bromomethyl)pyrrolidin-2-one has a molecular weight of 268.15 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(bromomethyl)pyrrolidin-2-one is sourced from PubChem (CID 46703995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).