9-bromo-2,3,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-1-one

C12H13BrN2O — CID 115107452

IUPAC9-bromo-2,3,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-1-one
SMILESO=C1CNCC2CCc3ccc(Br)cc3N12
InChIInChI=1S/C12H13BrN2O/c13-9-3-1-8-2-4-10-6-14-7-12(16)15(10)11(8)5-9/h1,3,5,10,14H,2,4,6-7H2
InChIKeyLENHCUUJVIALOZ-UHFFFAOYSA-N
MW281.15 g/mol
LogP1.70
Rot. Bonds

About 9-bromo-2,3,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-1-one

9-bromo-2,3,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-1-one (PubChem CID 115107452) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 9-bromo-2,3,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-1-one.

Molecular Properties

Compound Name9-bromo-2,3,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-1-one
PubChem CID115107452
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name9-bromo-2,3,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-1-one
SMILESO=C1CNCC2CCc3ccc(Br)cc3N12
InChIInChI=1S/C12H13BrN2O/c13-9-3-1-8-2-4-10-6-14-7-12(16)15(10)11(8)5-9/h1,3,5,10,14H,2,4,6-7H2
InChIKeyLENHCUUJVIALOZ-UHFFFAOYSA-N
XLogP1.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-2,3,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-1-one?
The IUPAC name of 9-bromo-2,3,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-1-one (CID 115107452) is 9-bromo-2,3,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-1-one.
What is the SMILES notation for 9-bromo-2,3,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-1-one?
The canonical SMILES for 9-bromo-2,3,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-1-one is O=C1CNCC2CCc3ccc(Br)cc3N12.
What is the InChIKey of 9-bromo-2,3,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-1-one?
The InChIKey is LENHCUUJVIALOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c13-9-3-1-8-2-4-10-6-14-7-12(16)15(10)11(8)5-9/h1,3,5,10,14H,2,4,6-7H2.
What are the key properties of 9-bromo-2,3,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-1-one?
9-bromo-2,3,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-1-one has a molecular weight of 281.15 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2,3,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-1-one is sourced from PubChem (CID 115107452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).