3-(2-bromo-4,6-dimethylanilino)-1-methylpyrrolidin-2-one

C13H17BrN2O — CID 81495857

IUPAC3-(2-bromo-4,6-dimethylanilino)-1-methylpyrrolidin-2-one
SMILESCc1cc(C)c(NC2CCN(C)C2=O)c(Br)c1
InChIInChI=1S/C13H17BrN2O/c1-8-6-9(2)12(10(14)7-8)15-11-4-5-16(3)13(11)17/h6-7,11,15H,4-5H2,1-3H3
InChIKeySDKJXVIUAJQPNT-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.71
Rot. Bonds2

About 3-(2-bromo-4,6-dimethylanilino)-1-methylpyrrolidin-2-one

3-(2-bromo-4,6-dimethylanilino)-1-methylpyrrolidin-2-one (PubChem CID 81495857) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 3-(2-bromo-4,6-dimethylanilino)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(2-bromo-4,6-dimethylanilino)-1-methylpyrrolidin-2-one
PubChem CID81495857
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name3-(2-bromo-4,6-dimethylanilino)-1-methylpyrrolidin-2-one
SMILESCc1cc(C)c(NC2CCN(C)C2=O)c(Br)c1
InChIInChI=1S/C13H17BrN2O/c1-8-6-9(2)12(10(14)7-8)15-11-4-5-16(3)13(11)17/h6-7,11,15H,4-5H2,1-3H3
InChIKeySDKJXVIUAJQPNT-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4,6-dimethylanilino)-1-methylpyrrolidin-2-one?
The IUPAC name of 3-(2-bromo-4,6-dimethylanilino)-1-methylpyrrolidin-2-one (CID 81495857) is 3-(2-bromo-4,6-dimethylanilino)-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-(2-bromo-4,6-dimethylanilino)-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-(2-bromo-4,6-dimethylanilino)-1-methylpyrrolidin-2-one is Cc1cc(C)c(NC2CCN(C)C2=O)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4,6-dimethylanilino)-1-methylpyrrolidin-2-one?
The InChIKey is SDKJXVIUAJQPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-8-6-9(2)12(10(14)7-8)15-11-4-5-16(3)13(11)17/h6-7,11,15H,4-5H2,1-3H3.
What are the key properties of 3-(2-bromo-4,6-dimethylanilino)-1-methylpyrrolidin-2-one?
3-(2-bromo-4,6-dimethylanilino)-1-methylpyrrolidin-2-one has a molecular weight of 297.20 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4,6-dimethylanilino)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 81495857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).