3-(2-amino-4-bromophenoxy)-1-methylpyrrolidin-2-one

C11H13BrN2O2 — CID 65431660

IUPAC3-(2-amino-4-bromophenoxy)-1-methylpyrrolidin-2-one
SMILESCN1CCC(Oc2ccc(Br)cc2N)C1=O
InChIInChI=1S/C11H13BrN2O2/c1-14-5-4-10(11(14)15)16-9-3-2-7(12)6-8(9)13/h2-3,6,10H,4-5,13H2,1H3
InChIKeyZKZBLYNCTZUYGD-UHFFFAOYSA-N
MW285.14 g/mol
LogP1.64
Rot. Bonds2

About 3-(2-amino-4-bromophenoxy)-1-methylpyrrolidin-2-one

3-(2-amino-4-bromophenoxy)-1-methylpyrrolidin-2-one (PubChem CID 65431660) has the molecular formula C11H13BrN2O2 and a molecular weight of 285.14 g/mol. Its IUPAC name is 3-(2-amino-4-bromophenoxy)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(2-amino-4-bromophenoxy)-1-methylpyrrolidin-2-one
PubChem CID65431660
Molecular FormulaC11H13BrN2O2
Molecular Weight285.14 g/mol
Exact Mass284.02
IUPAC Name3-(2-amino-4-bromophenoxy)-1-methylpyrrolidin-2-one
SMILESCN1CCC(Oc2ccc(Br)cc2N)C1=O
InChIInChI=1S/C11H13BrN2O2/c1-14-5-4-10(11(14)15)16-9-3-2-7(12)6-8(9)13/h2-3,6,10H,4-5,13H2,1H3
InChIKeyZKZBLYNCTZUYGD-UHFFFAOYSA-N
XLogP1.64
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-bromophenoxy)-1-methylpyrrolidin-2-one?
The IUPAC name of 3-(2-amino-4-bromophenoxy)-1-methylpyrrolidin-2-one (CID 65431660) is 3-(2-amino-4-bromophenoxy)-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-(2-amino-4-bromophenoxy)-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-(2-amino-4-bromophenoxy)-1-methylpyrrolidin-2-one is CN1CCC(Oc2ccc(Br)cc2N)C1=O.
What is the InChIKey of 3-(2-amino-4-bromophenoxy)-1-methylpyrrolidin-2-one?
The InChIKey is ZKZBLYNCTZUYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2/c1-14-5-4-10(11(14)15)16-9-3-2-7(12)6-8(9)13/h2-3,6,10H,4-5,13H2,1H3.
What are the key properties of 3-(2-amino-4-bromophenoxy)-1-methylpyrrolidin-2-one?
3-(2-amino-4-bromophenoxy)-1-methylpyrrolidin-2-one has a molecular weight of 285.14 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-bromophenoxy)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 65431660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).