2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-bromobenzonitrile

C15H18BrN3 — CID 114881191

IUPAC2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-bromobenzonitrile
SMILESN#Cc1c(Br)cccc1N1CCN2CCCCC2C1
InChIInChI=1S/C15H18BrN3/c16-14-5-3-6-15(13(14)10-17)19-9-8-18-7-2-1-4-12(18)11-19/h3,5-6,12H,1-2,4,7-9,11H2
InChIKeyUNFDLRQEDHWFDG-UHFFFAOYSA-N
MW320.23 g/mol
LogP3.00
Rot. Bonds1

About 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-bromobenzonitrile

2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-bromobenzonitrile (PubChem CID 114881191) has the molecular formula C15H18BrN3 and a molecular weight of 320.23 g/mol. Its IUPAC name is 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-bromobenzonitrile.

Molecular Properties

Compound Name2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-bromobenzonitrile
PubChem CID114881191
Molecular FormulaC15H18BrN3
Molecular Weight320.23 g/mol
Exact Mass319.07
IUPAC Name2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-bromobenzonitrile
SMILESN#Cc1c(Br)cccc1N1CCN2CCCCC2C1
InChIInChI=1S/C15H18BrN3/c16-14-5-3-6-15(13(14)10-17)19-9-8-18-7-2-1-4-12(18)11-19/h3,5-6,12H,1-2,4,7-9,11H2
InChIKeyUNFDLRQEDHWFDG-UHFFFAOYSA-N
XLogP3.00
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-bromobenzonitrile with MolForge

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Related Compounds

2-amino-3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzonitrile
CID 104716921
2-(3-acetylpiperidin-1-yl)-6-bromobenzonitrile
CID 114883001
2-(2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929866
2-(2-iodophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929010
2-bromo-6-(3-hydroxyazetidin-1-yl)benzonitrile
CID 112694708
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-fluorobenzonitrile
CID 79025973
6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-2-carbonitrile
CID 78995478
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylbenzonitrile
CID 107927637
2-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 63512012
2-(3-fluoro-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929349
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorobenzonitrile
CID 78955458
2-bromo-6-(4-phenylpiperazin-1-yl)benzonitrile
CID 114880480

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-bromobenzonitrile?
The IUPAC name of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-bromobenzonitrile (CID 114881191) is 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-bromobenzonitrile.
What is the SMILES notation for 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-bromobenzonitrile?
The canonical SMILES for 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-bromobenzonitrile is N#Cc1c(Br)cccc1N1CCN2CCCCC2C1.
What is the InChIKey of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-bromobenzonitrile?
The InChIKey is UNFDLRQEDHWFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3/c16-14-5-3-6-15(13(14)10-17)19-9-8-18-7-2-1-4-12(18)11-19/h3,5-6,12H,1-2,4,7-9,11H2.
What are the key properties of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-bromobenzonitrile?
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-bromobenzonitrile has a molecular weight of 320.23 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-bromobenzonitrile is sourced from PubChem (CID 114881191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).