2,2-dimethyl-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-one

C16H21NO2 — CID 115275125

IUPAC2,2-dimethyl-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-one
SMILESCc1cc(C)c(C(=O)N2CCC(=O)C2(C)C)cc1C
InChIInChI=1S/C16H21NO2/c1-10-8-12(3)13(9-11(10)2)15(19)17-7-6-14(18)16(17,4)5/h8-9H,6-7H2,1-5H3
InChIKeyYBBCIAGXPAECGN-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.81
Rot. Bonds1

About 2,2-dimethyl-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-one

2,2-dimethyl-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-one (PubChem CID 115275125) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2,2-dimethyl-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-one
PubChem CID115275125
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2,2-dimethyl-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-one
SMILESCc1cc(C)c(C(=O)N2CCC(=O)C2(C)C)cc1C
InChIInChI=1S/C16H21NO2/c1-10-8-12(3)13(9-11(10)2)15(19)17-7-6-14(18)16(17,4)5/h8-9H,6-7H2,1-5H3
InChIKeyYBBCIAGXPAECGN-UHFFFAOYSA-N
XLogP2.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-one?
The IUPAC name of 2,2-dimethyl-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-one (CID 115275125) is 2,2-dimethyl-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-one.
What is the SMILES notation for 2,2-dimethyl-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-one?
The canonical SMILES for 2,2-dimethyl-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-one is Cc1cc(C)c(C(=O)N2CCC(=O)C2(C)C)cc1C.
What is the InChIKey of 2,2-dimethyl-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-one?
The InChIKey is YBBCIAGXPAECGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-10-8-12(3)13(9-11(10)2)15(19)17-7-6-14(18)16(17,4)5/h8-9H,6-7H2,1-5H3.
What are the key properties of 2,2-dimethyl-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-one?
2,2-dimethyl-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-one has a molecular weight of 259.35 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-one is sourced from PubChem (CID 115275125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).