4-chloro-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-2-one

C12H13Cl2NO — CID 168688256

IUPAC4-chloro-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccc(CN2CC(Cl)CC2=O)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO/c1-8-2-3-9(11(14)4-8)6-15-7-10(13)5-12(15)16/h2-4,10H,5-7H2,1H3
InChIKeyQZQFGDQYEQHFSP-UHFFFAOYSA-N
MW258.15 g/mol
LogP2.99
Rot. Bonds2

About 4-chloro-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-2-one

4-chloro-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-2-one (PubChem CID 168688256) has the molecular formula C12H13Cl2NO and a molecular weight of 258.15 g/mol. Its IUPAC name is 4-chloro-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-2-one
PubChem CID168688256
Molecular FormulaC12H13Cl2NO
Molecular Weight258.15 g/mol
Exact Mass257.04
IUPAC Name4-chloro-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccc(CN2CC(Cl)CC2=O)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO/c1-8-2-3-9(11(14)4-8)6-15-7-10(13)5-12(15)16/h2-4,10H,5-7H2,1H3
InChIKeyQZQFGDQYEQHFSP-UHFFFAOYSA-N
XLogP2.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 52.99
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

1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 106864502
1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711841
1-benzyl-N-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 143820682
N-[(2-chloro-4-methylphenyl)methyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 143820684
4-chloro-1-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one
CID 168688320
1-[(2-bromophenyl)methyl]-4-chloropyrrolidin-2-one
CID 168688744
4-chloro-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one
CID 168688746
1-[(2-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 78758974
S-[[1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667765
1-[(4-amino-3-methylphenyl)methyl]-4-chloropyrrolidin-2-one
CID 168688020
1-[(2,5-dimethylphenyl)methyl]-4-hydroxypyrrolidin-2-one
CID 168702646
4-chloro-1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-one
CID 168687525

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-2-one (CID 168688256) is 4-chloro-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-2-one is Cc1ccc(CN2CC(Cl)CC2=O)c(Cl)c1.
What is the InChIKey of 4-chloro-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is QZQFGDQYEQHFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO/c1-8-2-3-9(11(14)4-8)6-15-7-10(13)5-12(15)16/h2-4,10H,5-7H2,1H3.
What are the key properties of 4-chloro-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-2-one?
4-chloro-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 258.15 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 168688256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).