3-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one

C13H17NO — CID 70966416

IUPAC3-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one
SMILESCc1cccc(C)c1CC1CCNC1=O
InChIInChI=1S/C13H17NO/c1-9-4-3-5-10(2)12(9)8-11-6-7-14-13(11)15/h3-5,11H,6-8H2,1-2H3,(H,14,15)
InChIKeyJFPFIADYFJCQBY-UHFFFAOYSA-N
MW203.28 g/mol
LogP1.98
Rot. Bonds2

About 3-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one

3-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one (PubChem CID 70966416) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 3-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one
PubChem CID70966416
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name3-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one
SMILESCc1cccc(C)c1CC1CCNC1=O
InChIInChI=1S/C13H17NO/c1-9-4-3-5-10(2)12(9)8-11-6-7-14-13(11)15/h3-5,11H,6-8H2,1-2H3,(H,14,15)
InChIKeyJFPFIADYFJCQBY-UHFFFAOYSA-N
XLogP1.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-Phenyl-2-pyrrolidinone
CID 121397
5-Benzylpyrrolidin-2-One
CID 99881
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CID 155618148
N-(pentan-2-yl)-2-phenylacetamide
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N-(cyanomethyl)-4-methyl-2-(3-phenylphenyl)pentanamide
CID 9815041
2-cyclohexyl-N-phenethyl-acetamide
CID 1121089
2-(3-Methylphenyl)-1-pyrrolidin-1-ylethanone
CID 6465185
N-(3-phenylpropyl)cyclohexanecarboxamide
CID 2163843
2-methyl-N-(3-phenylpropyl)propanamide
CID 2906692
CID 162516977
CID 162516977
N-pentyl-3-phenylpropanamide
CID 1744191
N-(2-methylpropyl)-2-phenylacetamide
CID 668859

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one (CID 70966416) is 3-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one is Cc1cccc(C)c1CC1CCNC1=O.
What is the InChIKey of 3-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is JFPFIADYFJCQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-9-4-3-5-10(2)12(9)8-11-6-7-14-13(11)15/h3-5,11H,6-8H2,1-2H3,(H,14,15).
What are the key properties of 3-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one?
3-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 203.28 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 70966416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).