2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]-4-chlorobenzonitrile

C13H13ClN4O — CID 129372552

IUPAC2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1N1CCN2C(=O)NC[C@@H]2C1
InChIInChI=1S/C13H13ClN4O/c14-10-2-1-9(6-15)12(5-10)17-3-4-18-11(8-17)7-16-13(18)19/h1-2,5,11H,3-4,7-8H2,(H,16,19)/t11-/m1/s1
InChIKeyRCZLUEVCVBEMBL-LLVKDONJSA-N
MW276.73 g/mol
LogP1.43
Rot. Bonds1

About 2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]-4-chlorobenzonitrile

2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]-4-chlorobenzonitrile (PubChem CID 129372552) has the molecular formula C13H13ClN4O and a molecular weight of 276.73 g/mol. Its IUPAC name is 2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]-4-chlorobenzonitrile
PubChem CID129372552
Molecular FormulaC13H13ClN4O
Molecular Weight276.73 g/mol
Exact Mass276.08
IUPAC Name2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1N1CCN2C(=O)NC[C@@H]2C1
InChIInChI=1S/C13H13ClN4O/c14-10-2-1-9(6-15)12(5-10)17-3-4-18-11(8-17)7-16-13(18)19/h1-2,5,11H,3-4,7-8H2,(H,16,19)/t11-/m1/s1
InChIKeyRCZLUEVCVBEMBL-LLVKDONJSA-N
XLogP1.43
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]-4-chlorobenzonitrile?
The IUPAC name of 2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]-4-chlorobenzonitrile (CID 129372552) is 2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]-4-chlorobenzonitrile.
What is the SMILES notation for 2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]-4-chlorobenzonitrile?
The canonical SMILES for 2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]-4-chlorobenzonitrile is N#Cc1ccc(Cl)cc1N1CCN2C(=O)NC[C@@H]2C1.
What is the InChIKey of 2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]-4-chlorobenzonitrile?
The InChIKey is RCZLUEVCVBEMBL-LLVKDONJSA-N. The full InChI is InChI=1S/C13H13ClN4O/c14-10-2-1-9(6-15)12(5-10)17-3-4-18-11(8-17)7-16-13(18)19/h1-2,5,11H,3-4,7-8H2,(H,16,19)/t11-/m1/s1.
What are the key properties of 2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]-4-chlorobenzonitrile?
2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]-4-chlorobenzonitrile has a molecular weight of 276.73 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]-4-chlorobenzonitrile is sourced from PubChem (CID 129372552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).