1-benzyl-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile

C21H16N2O3 — CID 2368280

IUPAC1-benzyl-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile
SMILESCc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(Cc3ccccc3)c2)c1
InChIInChI=1S/C21H16N2O3/c1-14-7-8-19(24)18(9-14)20(25)17-10-16(11-22)21(26)23(13-17)12-15-5-3-2-4-6-15/h2-10,13,24H,12H2,1H3
InChIKeyJFXZTTKJNHDFIQ-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.01
Rot. Bonds4

About 1-benzyl-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile

1-benzyl-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile (PubChem CID 2368280) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is 1-benzyl-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-benzyl-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile
PubChem CID2368280
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Name1-benzyl-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile
SMILESCc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(Cc3ccccc3)c2)c1
InChIInChI=1S/C21H16N2O3/c1-14-7-8-19(24)18(9-14)20(25)17-10-16(11-22)21(26)23(13-17)12-15-5-3-2-4-6-15/h2-10,13,24H,12H2,1H3
InChIKeyJFXZTTKJNHDFIQ-UHFFFAOYSA-N
XLogP3.01
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-benzyl-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile (CID 2368280) is 1-benzyl-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-benzyl-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-benzyl-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile is Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(Cc3ccccc3)c2)c1.
What is the InChIKey of 1-benzyl-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile?
The InChIKey is JFXZTTKJNHDFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3/c1-14-7-8-19(24)18(9-14)20(25)17-10-16(11-22)21(26)23(13-17)12-15-5-3-2-4-6-15/h2-10,13,24H,12H2,1H3.
What are the key properties of 1-benzyl-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile?
1-benzyl-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile has a molecular weight of 344.37 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 2368280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).