3-(2-benzyl-1-oxoisoquinolin-6-yl)benzonitrile

C23H16N2O — CID 171782178

IUPAC3-(2-benzyl-1-oxoisoquinolin-6-yl)benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(=O)n(Cc4ccccc4)ccc3c2)c1
InChIInChI=1S/C23H16N2O/c24-15-18-7-4-8-19(13-18)20-9-10-22-21(14-20)11-12-25(23(22)26)16-17-5-2-1-3-6-17/h1-14H,16H2
InChIKeyRDKKFYLPBFABPJ-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.59
Rot. Bonds3

About 3-(2-benzyl-1-oxoisoquinolin-6-yl)benzonitrile

3-(2-benzyl-1-oxoisoquinolin-6-yl)benzonitrile (PubChem CID 171782178) has the molecular formula C23H16N2O and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-(2-benzyl-1-oxoisoquinolin-6-yl)benzonitrile.

Molecular Properties

Compound Name3-(2-benzyl-1-oxoisoquinolin-6-yl)benzonitrile
PubChem CID171782178
Molecular FormulaC23H16N2O
Molecular Weight336.39 g/mol
Exact Mass336.13
IUPAC Name3-(2-benzyl-1-oxoisoquinolin-6-yl)benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(=O)n(Cc4ccccc4)ccc3c2)c1
InChIInChI=1S/C23H16N2O/c24-15-18-7-4-8-19(13-18)20-9-10-22-21(14-20)11-12-25(23(22)26)16-17-5-2-1-3-6-17/h1-14H,16H2
InChIKeyRDKKFYLPBFABPJ-UHFFFAOYSA-N
XLogP4.59
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-benzyl-1-oxoisoquinolin-6-yl)benzonitrile?
The IUPAC name of 3-(2-benzyl-1-oxoisoquinolin-6-yl)benzonitrile (CID 171782178) is 3-(2-benzyl-1-oxoisoquinolin-6-yl)benzonitrile.
What is the SMILES notation for 3-(2-benzyl-1-oxoisoquinolin-6-yl)benzonitrile?
The canonical SMILES for 3-(2-benzyl-1-oxoisoquinolin-6-yl)benzonitrile is N#Cc1cccc(-c2ccc3c(=O)n(Cc4ccccc4)ccc3c2)c1.
What is the InChIKey of 3-(2-benzyl-1-oxoisoquinolin-6-yl)benzonitrile?
The InChIKey is RDKKFYLPBFABPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O/c24-15-18-7-4-8-19(13-18)20-9-10-22-21(14-20)11-12-25(23(22)26)16-17-5-2-1-3-6-17/h1-14H,16H2.
What are the key properties of 3-(2-benzyl-1-oxoisoquinolin-6-yl)benzonitrile?
3-(2-benzyl-1-oxoisoquinolin-6-yl)benzonitrile has a molecular weight of 336.39 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzyl-1-oxoisoquinolin-6-yl)benzonitrile is sourced from PubChem (CID 171782178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).