1-(2,5-dichlorophenyl)-2,2-dimethylpyrrolidin-3-one

C12H13Cl2NO — CID 117016966

IUPAC1-(2,5-dichlorophenyl)-2,2-dimethylpyrrolidin-3-one
SMILESCC1(C)C(=O)CCN1c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H13Cl2NO/c1-12(2)11(16)5-6-15(12)10-7-8(13)3-4-9(10)14/h3-4,7H,5-6H2,1-2H3
InChIKeyPZYKYBWKQOYLDG-UHFFFAOYSA-N
MW258.15 g/mol
LogP3.55
Rot. Bonds1

About 1-(2,5-dichlorophenyl)-2,2-dimethylpyrrolidin-3-one

1-(2,5-dichlorophenyl)-2,2-dimethylpyrrolidin-3-one (PubChem CID 117016966) has the molecular formula C12H13Cl2NO and a molecular weight of 258.15 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-2,2-dimethylpyrrolidin-3-one.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-2,2-dimethylpyrrolidin-3-one
PubChem CID117016966
Molecular FormulaC12H13Cl2NO
Molecular Weight258.15 g/mol
Exact Mass257.04
IUPAC Name1-(2,5-dichlorophenyl)-2,2-dimethylpyrrolidin-3-one
SMILESCC1(C)C(=O)CCN1c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H13Cl2NO/c1-12(2)11(16)5-6-15(12)10-7-8(13)3-4-9(10)14/h3-4,7H,5-6H2,1-2H3
InChIKeyPZYKYBWKQOYLDG-UHFFFAOYSA-N
XLogP3.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-2,2-dimethylpyrrolidin-3-one?
The IUPAC name of 1-(2,5-dichlorophenyl)-2,2-dimethylpyrrolidin-3-one (CID 117016966) is 1-(2,5-dichlorophenyl)-2,2-dimethylpyrrolidin-3-one.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-2,2-dimethylpyrrolidin-3-one?
The canonical SMILES for 1-(2,5-dichlorophenyl)-2,2-dimethylpyrrolidin-3-one is CC1(C)C(=O)CCN1c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-2,2-dimethylpyrrolidin-3-one?
The InChIKey is PZYKYBWKQOYLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO/c1-12(2)11(16)5-6-15(12)10-7-8(13)3-4-9(10)14/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 1-(2,5-dichlorophenyl)-2,2-dimethylpyrrolidin-3-one?
1-(2,5-dichlorophenyl)-2,2-dimethylpyrrolidin-3-one has a molecular weight of 258.15 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-2,2-dimethylpyrrolidin-3-one is sourced from PubChem (CID 117016966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).