3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]piperidine-2,6-dione

C14H15BrN2O3 — CID 66393201

IUPAC3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]piperidine-2,6-dione
SMILESO=C1CCC(NCC2Cc3cc(Br)ccc3O2)C(=O)N1
InChIInChI=1S/C14H15BrN2O3/c15-9-1-3-12-8(5-9)6-10(20-12)7-16-11-2-4-13(18)17-14(11)19/h1,3,5,10-11,16H,2,4,6-7H2,(H,17,18,19)
InChIKeyKOEQSRDVNOJFGX-UHFFFAOYSA-N
MW339.19 g/mol
LogP1.15
Rot. Bonds3

About 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]piperidine-2,6-dione

3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]piperidine-2,6-dione (PubChem CID 66393201) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]piperidine-2,6-dione
PubChem CID66393201
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]piperidine-2,6-dione
SMILESO=C1CCC(NCC2Cc3cc(Br)ccc3O2)C(=O)N1
InChIInChI=1S/C14H15BrN2O3/c15-9-1-3-12-8(5-9)6-10(20-12)7-16-11-2-4-13(18)17-14(11)19/h1,3,5,10-11,16H,2,4,6-7H2,(H,17,18,19)
InChIKeyKOEQSRDVNOJFGX-UHFFFAOYSA-N
XLogP1.15
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]piperidine-2,6-dione?
The IUPAC name of 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]piperidine-2,6-dione (CID 66393201) is 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]piperidine-2,6-dione.
What is the SMILES notation for 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]piperidine-2,6-dione?
The canonical SMILES for 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]piperidine-2,6-dione is O=C1CCC(NCC2Cc3cc(Br)ccc3O2)C(=O)N1.
What is the InChIKey of 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]piperidine-2,6-dione?
The InChIKey is KOEQSRDVNOJFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c15-9-1-3-12-8(5-9)6-10(20-12)7-16-11-2-4-13(18)17-14(11)19/h1,3,5,10-11,16H,2,4,6-7H2,(H,17,18,19).
What are the key properties of 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]piperidine-2,6-dione?
3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]piperidine-2,6-dione has a molecular weight of 339.19 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]piperidine-2,6-dione is sourced from PubChem (CID 66393201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).