1-(3-bromo-4,5-dimethylphenyl)-3-(methylamino)pyrrolidin-2-one

C13H17BrN2O — CID 54047309

IUPAC1-(3-bromo-4,5-dimethylphenyl)-3-(methylamino)pyrrolidin-2-one
SMILESCNC1CCN(c2cc(C)c(C)c(Br)c2)C1=O
InChIInChI=1S/C13H17BrN2O/c1-8-6-10(7-11(14)9(8)2)16-5-4-12(15-3)13(16)17/h6-7,12,15H,4-5H2,1-3H3
InChIKeyLQLVLGINZNGKNW-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.39
Rot. Bonds2

About 1-(3-bromo-4,5-dimethylphenyl)-3-(methylamino)pyrrolidin-2-one

1-(3-bromo-4,5-dimethylphenyl)-3-(methylamino)pyrrolidin-2-one (PubChem CID 54047309) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 1-(3-bromo-4,5-dimethylphenyl)-3-(methylamino)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-bromo-4,5-dimethylphenyl)-3-(methylamino)pyrrolidin-2-one
PubChem CID54047309
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name1-(3-bromo-4,5-dimethylphenyl)-3-(methylamino)pyrrolidin-2-one
SMILESCNC1CCN(c2cc(C)c(C)c(Br)c2)C1=O
InChIInChI=1S/C13H17BrN2O/c1-8-6-10(7-11(14)9(8)2)16-5-4-12(15-3)13(16)17/h6-7,12,15H,4-5H2,1-3H3
InChIKeyLQLVLGINZNGKNW-UHFFFAOYSA-N
XLogP2.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4,5-dimethylphenyl)-3-(methylamino)pyrrolidin-2-one?
The IUPAC name of 1-(3-bromo-4,5-dimethylphenyl)-3-(methylamino)pyrrolidin-2-one (CID 54047309) is 1-(3-bromo-4,5-dimethylphenyl)-3-(methylamino)pyrrolidin-2-one.
What is the SMILES notation for 1-(3-bromo-4,5-dimethylphenyl)-3-(methylamino)pyrrolidin-2-one?
The canonical SMILES for 1-(3-bromo-4,5-dimethylphenyl)-3-(methylamino)pyrrolidin-2-one is CNC1CCN(c2cc(C)c(C)c(Br)c2)C1=O.
What is the InChIKey of 1-(3-bromo-4,5-dimethylphenyl)-3-(methylamino)pyrrolidin-2-one?
The InChIKey is LQLVLGINZNGKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-8-6-10(7-11(14)9(8)2)16-5-4-12(15-3)13(16)17/h6-7,12,15H,4-5H2,1-3H3.
What are the key properties of 1-(3-bromo-4,5-dimethylphenyl)-3-(methylamino)pyrrolidin-2-one?
1-(3-bromo-4,5-dimethylphenyl)-3-(methylamino)pyrrolidin-2-one has a molecular weight of 297.20 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4,5-dimethylphenyl)-3-(methylamino)pyrrolidin-2-one is sourced from PubChem (CID 54047309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).