5-[[(5-bromo-1,3-benzoxazol-2-yl)methylamino]methyl]pyrrolidin-2-one

C13H14BrN3O2 — CID 166151485

IUPAC5-[[(5-bromo-1,3-benzoxazol-2-yl)methylamino]methyl]pyrrolidin-2-one
SMILESO=C1CCC(CNCc2nc3cc(Br)ccc3o2)N1
InChIInChI=1S/C13H14BrN3O2/c14-8-1-3-11-10(5-8)17-13(19-11)7-15-6-9-2-4-12(18)16-9/h1,3,5,9,15H,2,4,6-7H2,(H,16,18)
InChIKeyXAAKKXWTIGHMKB-UHFFFAOYSA-N
MW324.18 g/mol
LogP1.96
Rot. Bonds4

About 5-[[(5-bromo-1,3-benzoxazol-2-yl)methylamino]methyl]pyrrolidin-2-one

5-[[(5-bromo-1,3-benzoxazol-2-yl)methylamino]methyl]pyrrolidin-2-one (PubChem CID 166151485) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 5-[[(5-bromo-1,3-benzoxazol-2-yl)methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[(5-bromo-1,3-benzoxazol-2-yl)methylamino]methyl]pyrrolidin-2-one
PubChem CID166151485
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name5-[[(5-bromo-1,3-benzoxazol-2-yl)methylamino]methyl]pyrrolidin-2-one
SMILESO=C1CCC(CNCc2nc3cc(Br)ccc3o2)N1
InChIInChI=1S/C13H14BrN3O2/c14-8-1-3-11-10(5-8)17-13(19-11)7-15-6-9-2-4-12(18)16-9/h1,3,5,9,15H,2,4,6-7H2,(H,16,18)
InChIKeyXAAKKXWTIGHMKB-UHFFFAOYSA-N
XLogP1.96
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(5-bromo-1,3-benzoxazol-2-yl)methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[(5-bromo-1,3-benzoxazol-2-yl)methylamino]methyl]pyrrolidin-2-one (CID 166151485) is 5-[[(5-bromo-1,3-benzoxazol-2-yl)methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[(5-bromo-1,3-benzoxazol-2-yl)methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[(5-bromo-1,3-benzoxazol-2-yl)methylamino]methyl]pyrrolidin-2-one is O=C1CCC(CNCc2nc3cc(Br)ccc3o2)N1.
What is the InChIKey of 5-[[(5-bromo-1,3-benzoxazol-2-yl)methylamino]methyl]pyrrolidin-2-one?
The InChIKey is XAAKKXWTIGHMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c14-8-1-3-11-10(5-8)17-13(19-11)7-15-6-9-2-4-12(18)16-9/h1,3,5,9,15H,2,4,6-7H2,(H,16,18).
What are the key properties of 5-[[(5-bromo-1,3-benzoxazol-2-yl)methylamino]methyl]pyrrolidin-2-one?
5-[[(5-bromo-1,3-benzoxazol-2-yl)methylamino]methyl]pyrrolidin-2-one has a molecular weight of 324.18 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5-bromo-1,3-benzoxazol-2-yl)methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 166151485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).