1-[(2,4-dichlorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one

C13H15Cl2NO — CID 170115086

IUPAC1-[(2,4-dichlorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one
SMILESCC1(C)CCN(Cc2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C13H15Cl2NO/c1-13(2)5-6-16(12(13)17)8-9-3-4-10(14)7-11(9)15/h3-4,7H,5-6,8H2,1-2H3
InChIKeyXHTAHSVBIDMOKT-UHFFFAOYSA-N
MW272.18 g/mol
LogP3.75
Rot. Bonds2

About 1-[(2,4-dichlorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one

1-[(2,4-dichlorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one (PubChem CID 170115086) has the molecular formula C13H15Cl2NO and a molecular weight of 272.18 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one
PubChem CID170115086
Molecular FormulaC13H15Cl2NO
Molecular Weight272.18 g/mol
Exact Mass271.05
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one
SMILESCC1(C)CCN(Cc2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C13H15Cl2NO/c1-13(2)5-6-16(12(13)17)8-9-3-4-10(14)7-11(9)15/h3-4,7H,5-6,8H2,1-2H3
InChIKeyXHTAHSVBIDMOKT-UHFFFAOYSA-N
XLogP3.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one (CID 170115086) is 1-[(2,4-dichlorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one is CC1(C)CCN(Cc2ccc(Cl)cc2Cl)C1=O.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one?
The InChIKey is XHTAHSVBIDMOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO/c1-13(2)5-6-16(12(13)17)8-9-3-4-10(14)7-11(9)15/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one?
1-[(2,4-dichlorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one has a molecular weight of 272.18 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one is sourced from PubChem (CID 170115086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).