1-benzyl-3,3-dichloro-4-(chloromethyl)-5,5-dimethylpyrrolidin-2-one

C14H16Cl3NO — CID 10041714

IUPAC1-benzyl-3,3-dichloro-4-(chloromethyl)-5,5-dimethylpyrrolidin-2-one
SMILESCC1(C)C(CCl)C(Cl)(Cl)C(=O)N1Cc1ccccc1
InChIInChI=1S/C14H16Cl3NO/c1-13(2)11(8-15)14(16,17)12(19)18(13)9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKeyHGRBZMNWXMWOCO-UHFFFAOYSA-N
MW320.65 g/mol
LogP3.84
Rot. Bonds3

About 1-benzyl-3,3-dichloro-4-(chloromethyl)-5,5-dimethylpyrrolidin-2-one

1-benzyl-3,3-dichloro-4-(chloromethyl)-5,5-dimethylpyrrolidin-2-one (PubChem CID 10041714) has the molecular formula C14H16Cl3NO and a molecular weight of 320.65 g/mol. Its IUPAC name is 1-benzyl-3,3-dichloro-4-(chloromethyl)-5,5-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-3,3-dichloro-4-(chloromethyl)-5,5-dimethylpyrrolidin-2-one
PubChem CID10041714
Molecular FormulaC14H16Cl3NO
Molecular Weight320.65 g/mol
Exact Mass319.03
IUPAC Name1-benzyl-3,3-dichloro-4-(chloromethyl)-5,5-dimethylpyrrolidin-2-one
SMILESCC1(C)C(CCl)C(Cl)(Cl)C(=O)N1Cc1ccccc1
InChIInChI=1S/C14H16Cl3NO/c1-13(2)11(8-15)14(16,17)12(19)18(13)9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKeyHGRBZMNWXMWOCO-UHFFFAOYSA-N
XLogP3.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.65
LogP ≤ 53.84
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-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethyl-5-phenylpyrrolidin-2-one
CID 134847338
3-benzyl-2,2-dimethylimidazolidin-4-one
CID 57433089
(4S,5S)-1-benzyl-5-hydroxy-5-methyl-4-phenylmethoxypyrrolidin-2-one
CID 134918254
1-benzyl-2,2-dimethyl-3H-quinolin-4-one
CID 139227185
1-benzyl-3,3,5-trichloro-4,4-dimethylpyrrolidin-2-one
CID 134847392
(3S,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one
CID 100987589
(3R,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one
CID 100987586
3,5-dibenzyl-2,2-dimethylimidazolidin-4-one
CID 69255258
1-benzyl-2,2,3-trimethyl-3H-indole
CID 175564059
1-benzyl-3,3-dimethyl-4-methylidenepyrrolidin-2-one
CID 11806087
1-benzyl-5,5-dimethyl-3-(trimethyl-λ4-sulfanyl)pyrrolidin-2-one
CID 146176601
1-benzyl-2-methyl-5-oxopyrrolidine-2-carbonitrile
CID 117066612

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,3-dichloro-4-(chloromethyl)-5,5-dimethylpyrrolidin-2-one?
The IUPAC name of 1-benzyl-3,3-dichloro-4-(chloromethyl)-5,5-dimethylpyrrolidin-2-one (CID 10041714) is 1-benzyl-3,3-dichloro-4-(chloromethyl)-5,5-dimethylpyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-3,3-dichloro-4-(chloromethyl)-5,5-dimethylpyrrolidin-2-one?
The canonical SMILES for 1-benzyl-3,3-dichloro-4-(chloromethyl)-5,5-dimethylpyrrolidin-2-one is CC1(C)C(CCl)C(Cl)(Cl)C(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3,3-dichloro-4-(chloromethyl)-5,5-dimethylpyrrolidin-2-one?
The InChIKey is HGRBZMNWXMWOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl3NO/c1-13(2)11(8-15)14(16,17)12(19)18(13)9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3.
What are the key properties of 1-benzyl-3,3-dichloro-4-(chloromethyl)-5,5-dimethylpyrrolidin-2-one?
1-benzyl-3,3-dichloro-4-(chloromethyl)-5,5-dimethylpyrrolidin-2-one has a molecular weight of 320.65 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,3-dichloro-4-(chloromethyl)-5,5-dimethylpyrrolidin-2-one is sourced from PubChem (CID 10041714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).