2-(6-benzyl-4-hydroxy-5-oxopyrazin-2-yl)benzonitrile

C18H13N3O2 — CID 142181643

IUPAC2-(6-benzyl-4-hydroxy-5-oxopyrazin-2-yl)benzonitrile
SMILESN#Cc1ccccc1-c1cn(O)c(=O)c(Cc2ccccc2)n1
InChIInChI=1S/C18H13N3O2/c19-11-14-8-4-5-9-15(14)17-12-21(23)18(22)16(20-17)10-13-6-2-1-3-7-13/h1-9,12,23H,10H2
InChIKeyMEKKSHNBFMITJX-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.61
Rot. Bonds3

About 2-(6-benzyl-4-hydroxy-5-oxopyrazin-2-yl)benzonitrile

2-(6-benzyl-4-hydroxy-5-oxopyrazin-2-yl)benzonitrile (PubChem CID 142181643) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-(6-benzyl-4-hydroxy-5-oxopyrazin-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(6-benzyl-4-hydroxy-5-oxopyrazin-2-yl)benzonitrile
PubChem CID142181643
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name2-(6-benzyl-4-hydroxy-5-oxopyrazin-2-yl)benzonitrile
SMILESN#Cc1ccccc1-c1cn(O)c(=O)c(Cc2ccccc2)n1
InChIInChI=1S/C18H13N3O2/c19-11-14-8-4-5-9-15(14)17-12-21(23)18(22)16(20-17)10-13-6-2-1-3-7-13/h1-9,12,23H,10H2
InChIKeyMEKKSHNBFMITJX-UHFFFAOYSA-N
XLogP2.61
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-benzyl-4-hydroxy-5-oxopyrazin-2-yl)benzonitrile?
The IUPAC name of 2-(6-benzyl-4-hydroxy-5-oxopyrazin-2-yl)benzonitrile (CID 142181643) is 2-(6-benzyl-4-hydroxy-5-oxopyrazin-2-yl)benzonitrile.
What is the SMILES notation for 2-(6-benzyl-4-hydroxy-5-oxopyrazin-2-yl)benzonitrile?
The canonical SMILES for 2-(6-benzyl-4-hydroxy-5-oxopyrazin-2-yl)benzonitrile is N#Cc1ccccc1-c1cn(O)c(=O)c(Cc2ccccc2)n1.
What is the InChIKey of 2-(6-benzyl-4-hydroxy-5-oxopyrazin-2-yl)benzonitrile?
The InChIKey is MEKKSHNBFMITJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c19-11-14-8-4-5-9-15(14)17-12-21(23)18(22)16(20-17)10-13-6-2-1-3-7-13/h1-9,12,23H,10H2.
What are the key properties of 2-(6-benzyl-4-hydroxy-5-oxopyrazin-2-yl)benzonitrile?
2-(6-benzyl-4-hydroxy-5-oxopyrazin-2-yl)benzonitrile has a molecular weight of 303.32 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzyl-4-hydroxy-5-oxopyrazin-2-yl)benzonitrile is sourced from PubChem (CID 142181643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).