1-[(3,5-dimethylphenyl)methyl]-2-oxopyridine-3-carbonitrile

C15H14N2O — CID 113231573

IUPAC1-[(3,5-dimethylphenyl)methyl]-2-oxopyridine-3-carbonitrile
SMILESCc1cc(C)cc(Cn2cccc(C#N)c2=O)c1
InChIInChI=1S/C15H14N2O/c1-11-6-12(2)8-13(7-11)10-17-5-3-4-14(9-16)15(17)18/h3-8H,10H2,1-2H3
InChIKeyLGPATGSKFVVFEG-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.39
Rot. Bonds2

About 1-[(3,5-dimethylphenyl)methyl]-2-oxopyridine-3-carbonitrile

1-[(3,5-dimethylphenyl)methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 113231573) has the molecular formula C15H14N2O and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)methyl]-2-oxopyridine-3-carbonitrile
PubChem CID113231573
Molecular FormulaC15H14N2O
Molecular Weight238.29 g/mol
Exact Mass238.11
IUPAC Name1-[(3,5-dimethylphenyl)methyl]-2-oxopyridine-3-carbonitrile
SMILESCc1cc(C)cc(Cn2cccc(C#N)c2=O)c1
InChIInChI=1S/C15H14N2O/c1-11-6-12(2)8-13(7-11)10-17-5-3-4-14(9-16)15(17)18/h3-8H,10H2,1-2H3
InChIKeyLGPATGSKFVVFEG-UHFFFAOYSA-N
XLogP2.39
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-2-oxopyridine-3-carbonitrile (CID 113231573) is 1-[(3,5-dimethylphenyl)methyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)methyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[(3,5-dimethylphenyl)methyl]-2-oxopyridine-3-carbonitrile is Cc1cc(C)cc(Cn2cccc(C#N)c2=O)c1.
What is the InChIKey of 1-[(3,5-dimethylphenyl)methyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is LGPATGSKFVVFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O/c1-11-6-12(2)8-13(7-11)10-17-5-3-4-14(9-16)15(17)18/h3-8H,10H2,1-2H3.
What are the key properties of 1-[(3,5-dimethylphenyl)methyl]-2-oxopyridine-3-carbonitrile?
1-[(3,5-dimethylphenyl)methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 238.29 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenyl)methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 113231573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).