9-bromo-6-ethyl-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one

C13H16BrN3O — CID 84645293

IUPAC9-bromo-6-ethyl-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one
SMILESCCN1C(=O)C2CNCCN2c2cc(Br)ccc21
InChIInChI=1S/C13H16BrN3O/c1-2-16-10-4-3-9(14)7-11(10)17-6-5-15-8-12(17)13(16)18/h3-4,7,12,15H,2,5-6,8H2,1H3
InChIKeyTZLKDMAJRZJBGC-UHFFFAOYSA-N
MW310.19 g/mol
LogP1.59
Rot. Bonds1

About 9-bromo-6-ethyl-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one

9-bromo-6-ethyl-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (PubChem CID 84645293) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 9-bromo-6-ethyl-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one.

Molecular Properties

Compound Name9-bromo-6-ethyl-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one
PubChem CID84645293
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name9-bromo-6-ethyl-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one
SMILESCCN1C(=O)C2CNCCN2c2cc(Br)ccc21
InChIInChI=1S/C13H16BrN3O/c1-2-16-10-4-3-9(14)7-11(10)17-6-5-15-8-12(17)13(16)18/h3-4,7,12,15H,2,5-6,8H2,1H3
InChIKeyTZLKDMAJRZJBGC-UHFFFAOYSA-N
XLogP1.59
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-6-ethyl-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one?
The IUPAC name of 9-bromo-6-ethyl-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (CID 84645293) is 9-bromo-6-ethyl-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one.
What is the SMILES notation for 9-bromo-6-ethyl-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one?
The canonical SMILES for 9-bromo-6-ethyl-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one is CCN1C(=O)C2CNCCN2c2cc(Br)ccc21.
What is the InChIKey of 9-bromo-6-ethyl-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one?
The InChIKey is TZLKDMAJRZJBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-2-16-10-4-3-9(14)7-11(10)17-6-5-15-8-12(17)13(16)18/h3-4,7,12,15H,2,5-6,8H2,1H3.
What are the key properties of 9-bromo-6-ethyl-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one?
9-bromo-6-ethyl-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one has a molecular weight of 310.19 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6-ethyl-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one is sourced from PubChem (CID 84645293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).