2-[(2,5-dichlorophenyl)methyl]-4,4-dimethylpyrrolidin-3-one

C13H15Cl2NO — CID 155671565

IUPAC2-[(2,5-dichlorophenyl)methyl]-4,4-dimethylpyrrolidin-3-one
SMILESCC1(C)CNC(Cc2cc(Cl)ccc2Cl)C1=O
InChIInChI=1S/C13H15Cl2NO/c1-13(2)7-16-11(12(13)17)6-8-5-9(14)3-4-10(8)15/h3-5,11,16H,6-7H2,1-2H3
InChIKeyUTFRCCPKMYKWOP-UHFFFAOYSA-N
MW272.17 g/mol
LogP3.10
Rot. Bonds2

About 2-[(2,5-dichlorophenyl)methyl]-4,4-dimethylpyrrolidin-3-one

2-[(2,5-dichlorophenyl)methyl]-4,4-dimethylpyrrolidin-3-one (PubChem CID 155671565) has the molecular formula C13H15Cl2NO and a molecular weight of 272.17 g/mol. Its IUPAC name is 2-[(2,5-dichlorophenyl)methyl]-4,4-dimethylpyrrolidin-3-one.

Molecular Properties

Compound Name2-[(2,5-dichlorophenyl)methyl]-4,4-dimethylpyrrolidin-3-one
PubChem CID155671565
Molecular FormulaC13H15Cl2NO
Molecular Weight272.17 g/mol
Exact Mass271.05
IUPAC Name2-[(2,5-dichlorophenyl)methyl]-4,4-dimethylpyrrolidin-3-one
SMILESCC1(C)CNC(Cc2cc(Cl)ccc2Cl)C1=O
InChIInChI=1S/C13H15Cl2NO/c1-13(2)7-16-11(12(13)17)6-8-5-9(14)3-4-10(8)15/h3-5,11,16H,6-7H2,1-2H3
InChIKeyUTFRCCPKMYKWOP-UHFFFAOYSA-N
XLogP3.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichlorophenyl)methyl]-4,4-dimethylpyrrolidin-3-one?
The IUPAC name of 2-[(2,5-dichlorophenyl)methyl]-4,4-dimethylpyrrolidin-3-one (CID 155671565) is 2-[(2,5-dichlorophenyl)methyl]-4,4-dimethylpyrrolidin-3-one.
What is the SMILES notation for 2-[(2,5-dichlorophenyl)methyl]-4,4-dimethylpyrrolidin-3-one?
The canonical SMILES for 2-[(2,5-dichlorophenyl)methyl]-4,4-dimethylpyrrolidin-3-one is CC1(C)CNC(Cc2cc(Cl)ccc2Cl)C1=O.
What is the InChIKey of 2-[(2,5-dichlorophenyl)methyl]-4,4-dimethylpyrrolidin-3-one?
The InChIKey is UTFRCCPKMYKWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO/c1-13(2)7-16-11(12(13)17)6-8-5-9(14)3-4-10(8)15/h3-5,11,16H,6-7H2,1-2H3.
What are the key properties of 2-[(2,5-dichlorophenyl)methyl]-4,4-dimethylpyrrolidin-3-one?
2-[(2,5-dichlorophenyl)methyl]-4,4-dimethylpyrrolidin-3-one has a molecular weight of 272.17 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichlorophenyl)methyl]-4,4-dimethylpyrrolidin-3-one is sourced from PubChem (CID 155671565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).