2-(5-bromo-2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C14H18BrClN2 — CID 79929613

IUPAC2-(5-bromo-2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESClc1ccc(Br)cc1N1CCN2CCCCC2C1
InChIInChI=1S/C14H18BrClN2/c15-11-4-5-13(16)14(9-11)18-8-7-17-6-2-1-3-12(17)10-18/h4-5,9,12H,1-3,6-8,10H2
InChIKeyZETOKUWKAMEVOS-UHFFFAOYSA-N
MW329.67 g/mol
LogP3.78
Rot. Bonds1

About 2-(5-bromo-2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

2-(5-bromo-2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 79929613) has the molecular formula C14H18BrClN2 and a molecular weight of 329.67 g/mol. Its IUPAC name is 2-(5-bromo-2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name2-(5-bromo-2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID79929613
Molecular FormulaC14H18BrClN2
Molecular Weight329.67 g/mol
Exact Mass328.03
IUPAC Name2-(5-bromo-2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESClc1ccc(Br)cc1N1CCN2CCCCC2C1
InChIInChI=1S/C14H18BrClN2/c15-11-4-5-13(16)14(9-11)18-8-7-17-6-2-1-3-12(17)10-18/h4-5,9,12H,1-3,6-8,10H2
InChIKeyZETOKUWKAMEVOS-UHFFFAOYSA-N
XLogP3.78
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.67
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of 2-(5-bromo-2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 79929613) is 2-(5-bromo-2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for 2-(5-bromo-2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for 2-(5-bromo-2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is Clc1ccc(Br)cc1N1CCN2CCCCC2C1.
What is the InChIKey of 2-(5-bromo-2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is ZETOKUWKAMEVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2/c15-11-4-5-13(16)14(9-11)18-8-7-17-6-2-1-3-12(17)10-18/h4-5,9,12H,1-3,6-8,10H2.
What are the key properties of 2-(5-bromo-2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
2-(5-bromo-2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 329.67 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 79929613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).