4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]pyrrolidin-2-one

C13H15BrN2O2 — CID 106189407

IUPAC4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]pyrrolidin-2-one
SMILESO=C1CC(NCC2Cc3cc(Br)ccc3O2)CN1
InChIInChI=1S/C13H15BrN2O2/c14-9-1-2-12-8(3-9)4-11(18-12)7-15-10-5-13(17)16-6-10/h1-3,10-11,15H,4-7H2,(H,16,17)
InChIKeyYWIGRYNRKUNTFM-UHFFFAOYSA-N
MW311.18 g/mol
LogP1.23
Rot. Bonds3

About 4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]pyrrolidin-2-one

4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]pyrrolidin-2-one (PubChem CID 106189407) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]pyrrolidin-2-one
PubChem CID106189407
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]pyrrolidin-2-one
SMILESO=C1CC(NCC2Cc3cc(Br)ccc3O2)CN1
InChIInChI=1S/C13H15BrN2O2/c14-9-1-2-12-8(3-9)4-11(18-12)7-15-10-5-13(17)16-6-10/h1-3,10-11,15H,4-7H2,(H,16,17)
InChIKeyYWIGRYNRKUNTFM-UHFFFAOYSA-N
XLogP1.23
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]pyrrolidin-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 4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]pyrrolidin-2-one?
The IUPAC name of 4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]pyrrolidin-2-one (CID 106189407) is 4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]pyrrolidin-2-one.
What is the SMILES notation for 4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]pyrrolidin-2-one?
The canonical SMILES for 4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]pyrrolidin-2-one is O=C1CC(NCC2Cc3cc(Br)ccc3O2)CN1.
What is the InChIKey of 4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]pyrrolidin-2-one?
The InChIKey is YWIGRYNRKUNTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c14-9-1-2-12-8(3-9)4-11(18-12)7-15-10-5-13(17)16-6-10/h1-3,10-11,15H,4-7H2,(H,16,17).
What are the key properties of 4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]pyrrolidin-2-one?
4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]pyrrolidin-2-one has a molecular weight of 311.18 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]pyrrolidin-2-one is sourced from PubChem (CID 106189407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).