1-[(2-bromophenyl)methyl]-4-chloropyrrolidin-2-one

C11H11BrClNO — CID 168688744

IUPAC1-[(2-bromophenyl)methyl]-4-chloropyrrolidin-2-one
SMILESO=C1CC(Cl)CN1Cc1ccccc1Br
InChIInChI=1S/C11H11BrClNO/c12-10-4-2-1-3-8(10)6-14-7-9(13)5-11(14)15/h1-4,9H,5-7H2
InChIKeyWOABLNGTQLQXPL-UHFFFAOYSA-N
MW288.57 g/mol
LogP2.79
Rot. Bonds2

About 1-[(2-bromophenyl)methyl]-4-chloropyrrolidin-2-one

1-[(2-bromophenyl)methyl]-4-chloropyrrolidin-2-one (PubChem CID 168688744) has the molecular formula C11H11BrClNO and a molecular weight of 288.57 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-4-chloropyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-4-chloropyrrolidin-2-one
PubChem CID168688744
Molecular FormulaC11H11BrClNO
Molecular Weight288.57 g/mol
Exact Mass286.97
IUPAC Name1-[(2-bromophenyl)methyl]-4-chloropyrrolidin-2-one
SMILESO=C1CC(Cl)CN1Cc1ccccc1Br
InChIInChI=1S/C11H11BrClNO/c12-10-4-2-1-3-8(10)6-14-7-9(13)5-11(14)15/h1-4,9H,5-7H2
InChIKeyWOABLNGTQLQXPL-UHFFFAOYSA-N
XLogP2.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.57
LogP ≤ 52.79
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-chloro-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one
CID 168688746
S-[1-[(2-bromophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706174
4-chloro-1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-one
CID 168687525
4-chloro-1-(1H-indol-4-ylmethyl)pyrrolidin-2-one
CID 168688806
4-[(2-bromophenyl)methyl]-5-oxomorpholine-2-carboxylic acid
CID 115060390
4-chloro-1-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one
CID 168688320
4-chloro-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-2-one
CID 168688256
4-chloro-1-(2-ethylphenyl)pyrrolidin-2-one
CID 168687542
4-chloro-1-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
CID 168688623
3-[(2-bromophenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
CID 84812247
1-benzyl-5-[(2-bromophenyl)methyl]piperidin-2-one
CID 24776493
N-(2-bromophenyl)-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183492

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-4-chloropyrrolidin-2-one?
The IUPAC name of 1-[(2-bromophenyl)methyl]-4-chloropyrrolidin-2-one (CID 168688744) is 1-[(2-bromophenyl)methyl]-4-chloropyrrolidin-2-one.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-4-chloropyrrolidin-2-one?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-4-chloropyrrolidin-2-one is O=C1CC(Cl)CN1Cc1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-4-chloropyrrolidin-2-one?
The InChIKey is WOABLNGTQLQXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNO/c12-10-4-2-1-3-8(10)6-14-7-9(13)5-11(14)15/h1-4,9H,5-7H2.
What are the key properties of 1-[(2-bromophenyl)methyl]-4-chloropyrrolidin-2-one?
1-[(2-bromophenyl)methyl]-4-chloropyrrolidin-2-one has a molecular weight of 288.57 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-4-chloropyrrolidin-2-one is sourced from PubChem (CID 168688744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).