5-benzyl-2-methyl-6-oxo-1H-pyridine-3-carbonitrile

C14H12N2O — CID 70686743

IUPAC5-benzyl-2-methyl-6-oxo-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=O)c(Cc2ccccc2)cc1C#N
InChIInChI=1S/C14H12N2O/c1-10-13(9-15)8-12(14(17)16-10)7-11-5-3-2-4-6-11/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyIDYPCJQTIYGKDB-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.15
Rot. Bonds2

About 5-benzyl-2-methyl-6-oxo-1H-pyridine-3-carbonitrile

5-benzyl-2-methyl-6-oxo-1H-pyridine-3-carbonitrile (PubChem CID 70686743) has the molecular formula C14H12N2O and a molecular weight of 224.26 g/mol. Its IUPAC name is 5-benzyl-2-methyl-6-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-benzyl-2-methyl-6-oxo-1H-pyridine-3-carbonitrile
PubChem CID70686743
Molecular FormulaC14H12N2O
Molecular Weight224.26 g/mol
Exact Mass224.09
IUPAC Name5-benzyl-2-methyl-6-oxo-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=O)c(Cc2ccccc2)cc1C#N
InChIInChI=1S/C14H12N2O/c1-10-13(9-15)8-12(14(17)16-10)7-11-5-3-2-4-6-11/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyIDYPCJQTIYGKDB-UHFFFAOYSA-N
XLogP2.15
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-methyl-6-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-benzyl-2-methyl-6-oxo-1H-pyridine-3-carbonitrile (CID 70686743) is 5-benzyl-2-methyl-6-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-benzyl-2-methyl-6-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-benzyl-2-methyl-6-oxo-1H-pyridine-3-carbonitrile is Cc1[nH]c(=O)c(Cc2ccccc2)cc1C#N.
What is the InChIKey of 5-benzyl-2-methyl-6-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is IDYPCJQTIYGKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O/c1-10-13(9-15)8-12(14(17)16-10)7-11-5-3-2-4-6-11/h2-6,8H,7H2,1H3,(H,16,17).
What are the key properties of 5-benzyl-2-methyl-6-oxo-1H-pyridine-3-carbonitrile?
5-benzyl-2-methyl-6-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 224.26 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-methyl-6-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 70686743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).