4-chloro-1-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one

C13H16ClNO — CID 168688320

IUPAC4-chloro-1-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one
SMILESCc1cccc(C)c1CN1CC(Cl)CC1=O
InChIInChI=1S/C13H16ClNO/c1-9-4-3-5-10(2)12(9)8-15-7-11(14)6-13(15)16/h3-5,11H,6-8H2,1-2H3
InChIKeyFCZNHHHDKUMCGE-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.64
Rot. Bonds2

About 4-chloro-1-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one

4-chloro-1-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one (PubChem CID 168688320) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 4-chloro-1-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one
PubChem CID168688320
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name4-chloro-1-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one
SMILESCc1cccc(C)c1CN1CC(Cl)CC1=O
InChIInChI=1S/C13H16ClNO/c1-9-4-3-5-10(2)12(9)8-15-7-11(14)6-13(15)16/h3-5,11H,6-8H2,1-2H3
InChIKeyFCZNHHHDKUMCGE-UHFFFAOYSA-N
XLogP2.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.64
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-[(4-amino-3-methylphenyl)methyl]-4-chloropyrrolidin-2-one
CID 168688020
1-[(2-bromophenyl)methyl]-4-chloropyrrolidin-2-one
CID 168688744
4-chloro-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one
CID 168688746
4-chloro-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-2-one
CID 168688256
4-chloro-1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-one
CID 168687525
1-[(2,3-dimethylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709083
4-chloro-1-(1H-indol-4-ylmethyl)pyrrolidin-2-one
CID 168688806
4-chloro-1-[2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-2-one
CID 168688327
4-chloro-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-one
CID 168688847
4-chloro-1-(2-iodo-3-methylphenyl)pyrrolidin-2-one
CID 168688338
4-chloro-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-one
CID 168688221
4-chloro-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one
CID 168688729

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one (CID 168688320) is 4-chloro-1-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one is Cc1cccc(C)c1CN1CC(Cl)CC1=O.
What is the InChIKey of 4-chloro-1-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is FCZNHHHDKUMCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-9-4-3-5-10(2)12(9)8-15-7-11(14)6-13(15)16/h3-5,11H,6-8H2,1-2H3.
What are the key properties of 4-chloro-1-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one?
4-chloro-1-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 237.73 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 168688320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).