3-(2,4-dibromo-5-methoxyanilino)-1-methylpyrrolidin-2-one

C12H14Br2N2O2 — CID 103412782

IUPAC3-(2,4-dibromo-5-methoxyanilino)-1-methylpyrrolidin-2-one
SMILESCOc1cc(NC2CCN(C)C2=O)c(Br)cc1Br
InChIInChI=1S/C12H14Br2N2O2/c1-16-4-3-9(12(16)17)15-10-6-11(18-2)8(14)5-7(10)13/h5-6,9,15H,3-4H2,1-2H3
InChIKeyDCMVFQQINHJMNK-UHFFFAOYSA-N
MW378.06 g/mol
LogP2.86
Rot. Bonds3

About 3-(2,4-dibromo-5-methoxyanilino)-1-methylpyrrolidin-2-one

3-(2,4-dibromo-5-methoxyanilino)-1-methylpyrrolidin-2-one (PubChem CID 103412782) has the molecular formula C12H14Br2N2O2 and a molecular weight of 378.06 g/mol. Its IUPAC name is 3-(2,4-dibromo-5-methoxyanilino)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(2,4-dibromo-5-methoxyanilino)-1-methylpyrrolidin-2-one
PubChem CID103412782
Molecular FormulaC12H14Br2N2O2
Molecular Weight378.06 g/mol
Exact Mass375.94
IUPAC Name3-(2,4-dibromo-5-methoxyanilino)-1-methylpyrrolidin-2-one
SMILESCOc1cc(NC2CCN(C)C2=O)c(Br)cc1Br
InChIInChI=1S/C12H14Br2N2O2/c1-16-4-3-9(12(16)17)15-10-6-11(18-2)8(14)5-7(10)13/h5-6,9,15H,3-4H2,1-2H3
InChIKeyDCMVFQQINHJMNK-UHFFFAOYSA-N
XLogP2.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.06
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2,4-dibromo-5-methoxyanilino)-1-methylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dibromo-5-methoxyanilino)-1-methylpyrrolidin-2-one?
The IUPAC name of 3-(2,4-dibromo-5-methoxyanilino)-1-methylpyrrolidin-2-one (CID 103412782) is 3-(2,4-dibromo-5-methoxyanilino)-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-(2,4-dibromo-5-methoxyanilino)-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-(2,4-dibromo-5-methoxyanilino)-1-methylpyrrolidin-2-one is COc1cc(NC2CCN(C)C2=O)c(Br)cc1Br.
What is the InChIKey of 3-(2,4-dibromo-5-methoxyanilino)-1-methylpyrrolidin-2-one?
The InChIKey is DCMVFQQINHJMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N2O2/c1-16-4-3-9(12(16)17)15-10-6-11(18-2)8(14)5-7(10)13/h5-6,9,15H,3-4H2,1-2H3.
What are the key properties of 3-(2,4-dibromo-5-methoxyanilino)-1-methylpyrrolidin-2-one?
3-(2,4-dibromo-5-methoxyanilino)-1-methylpyrrolidin-2-one has a molecular weight of 378.06 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dibromo-5-methoxyanilino)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 103412782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).