2-(3-bromo-4-methylphenyl)-4,6,7,8,9,9a-hexahydro-3H-pyrazino[1,2-a]pyrazin-1-one

C14H18BrN3O — CID 84606111

IUPAC2-(3-bromo-4-methylphenyl)-4,6,7,8,9,9a-hexahydro-3H-pyrazino[1,2-a]pyrazin-1-one
SMILESCc1ccc(N2CCN3CCNCC3C2=O)cc1Br
InChIInChI=1S/C14H18BrN3O/c1-10-2-3-11(8-12(10)15)18-7-6-17-5-4-16-9-13(17)14(18)19/h2-3,8,13,16H,4-7,9H2,1H3
InChIKeyASJZISGYIVBZLM-UHFFFAOYSA-N
MW324.22 g/mol
LogP1.38
Rot. Bonds1

About 2-(3-bromo-4-methylphenyl)-4,6,7,8,9,9a-hexahydro-3H-pyrazino[1,2-a]pyrazin-1-one

2-(3-bromo-4-methylphenyl)-4,6,7,8,9,9a-hexahydro-3H-pyrazino[1,2-a]pyrazin-1-one (PubChem CID 84606111) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-(3-bromo-4-methylphenyl)-4,6,7,8,9,9a-hexahydro-3H-pyrazino[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name2-(3-bromo-4-methylphenyl)-4,6,7,8,9,9a-hexahydro-3H-pyrazino[1,2-a]pyrazin-1-one
PubChem CID84606111
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name2-(3-bromo-4-methylphenyl)-4,6,7,8,9,9a-hexahydro-3H-pyrazino[1,2-a]pyrazin-1-one
SMILESCc1ccc(N2CCN3CCNCC3C2=O)cc1Br
InChIInChI=1S/C14H18BrN3O/c1-10-2-3-11(8-12(10)15)18-7-6-17-5-4-16-9-13(17)14(18)19/h2-3,8,13,16H,4-7,9H2,1H3
InChIKeyASJZISGYIVBZLM-UHFFFAOYSA-N
XLogP1.38
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylphenyl)-4,6,7,8,9,9a-hexahydro-3H-pyrazino[1,2-a]pyrazin-1-one?
The IUPAC name of 2-(3-bromo-4-methylphenyl)-4,6,7,8,9,9a-hexahydro-3H-pyrazino[1,2-a]pyrazin-1-one (CID 84606111) is 2-(3-bromo-4-methylphenyl)-4,6,7,8,9,9a-hexahydro-3H-pyrazino[1,2-a]pyrazin-1-one.
What is the SMILES notation for 2-(3-bromo-4-methylphenyl)-4,6,7,8,9,9a-hexahydro-3H-pyrazino[1,2-a]pyrazin-1-one?
The canonical SMILES for 2-(3-bromo-4-methylphenyl)-4,6,7,8,9,9a-hexahydro-3H-pyrazino[1,2-a]pyrazin-1-one is Cc1ccc(N2CCN3CCNCC3C2=O)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methylphenyl)-4,6,7,8,9,9a-hexahydro-3H-pyrazino[1,2-a]pyrazin-1-one?
The InChIKey is ASJZISGYIVBZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-10-2-3-11(8-12(10)15)18-7-6-17-5-4-16-9-13(17)14(18)19/h2-3,8,13,16H,4-7,9H2,1H3.
What are the key properties of 2-(3-bromo-4-methylphenyl)-4,6,7,8,9,9a-hexahydro-3H-pyrazino[1,2-a]pyrazin-1-one?
2-(3-bromo-4-methylphenyl)-4,6,7,8,9,9a-hexahydro-3H-pyrazino[1,2-a]pyrazin-1-one has a molecular weight of 324.22 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylphenyl)-4,6,7,8,9,9a-hexahydro-3H-pyrazino[1,2-a]pyrazin-1-one is sourced from PubChem (CID 84606111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).