2-(4-bromo-2,6-dimethylphenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

C16H19BrN2O2 — CID 79914587

IUPAC2-(4-bromo-2,6-dimethylphenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESCc1cc(Br)cc(C)c1N1CC(=O)N2CCCCC2C1=O
InChIInChI=1S/C16H19BrN2O2/c1-10-7-12(17)8-11(2)15(10)19-9-14(20)18-6-4-3-5-13(18)16(19)21/h7-8,13H,3-6,9H2,1-2H3
InChIKeyHVPCLZAOHKYTEQ-UHFFFAOYSA-N
MW351.24 g/mol
LogP2.79
Rot. Bonds1

About 2-(4-bromo-2,6-dimethylphenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

2-(4-bromo-2,6-dimethylphenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (PubChem CID 79914587) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-(4-bromo-2,6-dimethylphenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-(4-bromo-2,6-dimethylphenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
PubChem CID79914587
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name2-(4-bromo-2,6-dimethylphenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESCc1cc(Br)cc(C)c1N1CC(=O)N2CCCCC2C1=O
InChIInChI=1S/C16H19BrN2O2/c1-10-7-12(17)8-11(2)15(10)19-9-14(20)18-6-4-3-5-13(18)16(19)21/h7-8,13H,3-6,9H2,1-2H3
InChIKeyHVPCLZAOHKYTEQ-UHFFFAOYSA-N
XLogP2.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,6-dimethylphenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-(4-bromo-2,6-dimethylphenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (CID 79914587) is 2-(4-bromo-2,6-dimethylphenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 2-(4-bromo-2,6-dimethylphenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-(4-bromo-2,6-dimethylphenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is Cc1cc(Br)cc(C)c1N1CC(=O)N2CCCCC2C1=O.
What is the InChIKey of 2-(4-bromo-2,6-dimethylphenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The InChIKey is HVPCLZAOHKYTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-10-7-12(17)8-11(2)15(10)19-9-14(20)18-6-4-3-5-13(18)16(19)21/h7-8,13H,3-6,9H2,1-2H3.
What are the key properties of 2-(4-bromo-2,6-dimethylphenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
2-(4-bromo-2,6-dimethylphenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione has a molecular weight of 351.24 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-dimethylphenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 79914587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).