4-bromo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile

C14H14BrN3O — CID 114902106

IUPAC4-bromo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile
SMILESN#Cc1ccc(Br)cc1N1CCN2C(=O)CCC2C1
InChIInChI=1S/C14H14BrN3O/c15-11-2-1-10(8-16)13(7-11)17-5-6-18-12(9-17)3-4-14(18)19/h1-2,7,12H,3-6,9H2
InChIKeyGFFSWRVWRJKXJF-UHFFFAOYSA-N
MW320.19 g/mol
LogP2.13
Rot. Bonds1

About 4-bromo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile

4-bromo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile (PubChem CID 114902106) has the molecular formula C14H14BrN3O and a molecular weight of 320.19 g/mol. Its IUPAC name is 4-bromo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile
PubChem CID114902106
Molecular FormulaC14H14BrN3O
Molecular Weight320.19 g/mol
Exact Mass319.03
IUPAC Name4-bromo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile
SMILESN#Cc1ccc(Br)cc1N1CCN2C(=O)CCC2C1
InChIInChI=1S/C14H14BrN3O/c15-11-2-1-10(8-16)13(7-11)17-5-6-18-12(9-17)3-4-14(18)19/h1-2,7,12H,3-6,9H2
InChIKeyGFFSWRVWRJKXJF-UHFFFAOYSA-N
XLogP2.13
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile
CID 112694717
4-bromo-2-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 112694716
2-nitro-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile
CID 82856259
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromobenzonitrile
CID 114901484
2-(2-amino-5-bromo-4-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 116736184
4-bromo-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile
CID 114905705
2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 82856125
2-bromo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
CID 114060074
2-(azocan-1-yl)-4-bromobenzonitrile
CID 112694673
4-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
CID 112694656
1-(5-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 114002446
4-bromo-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzonitrile
CID 107801564

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile?
The IUPAC name of 4-bromo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile (CID 114902106) is 4-bromo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile.
What is the SMILES notation for 4-bromo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile?
The canonical SMILES for 4-bromo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile is N#Cc1ccc(Br)cc1N1CCN2C(=O)CCC2C1.
What is the InChIKey of 4-bromo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile?
The InChIKey is GFFSWRVWRJKXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O/c15-11-2-1-10(8-16)13(7-11)17-5-6-18-12(9-17)3-4-14(18)19/h1-2,7,12H,3-6,9H2.
What are the key properties of 4-bromo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile?
4-bromo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile has a molecular weight of 320.19 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile is sourced from PubChem (CID 114902106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).