3-hydroxy-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile

C13H10N2O3S — CID 141364817

IUPAC3-hydroxy-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile
SMILESCS(=O)(=O)c1cncc(-c2c(O)cccc2C#N)c1
InChIInChI=1S/C13H10N2O3S/c1-19(17,18)11-5-10(7-15-8-11)13-9(6-14)3-2-4-12(13)16/h2-5,7-8,16H,1H3
InChIKeyVRDXKRHBLJXQMP-UHFFFAOYSA-N
MW274.30 g/mol
LogP1.73
Rot. Bonds2

About 3-hydroxy-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile

3-hydroxy-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile (PubChem CID 141364817) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is 3-hydroxy-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile.

Molecular Properties

Compound Name3-hydroxy-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile
PubChem CID141364817
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Name3-hydroxy-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile
SMILESCS(=O)(=O)c1cncc(-c2c(O)cccc2C#N)c1
InChIInChI=1S/C13H10N2O3S/c1-19(17,18)11-5-10(7-15-8-11)13-9(6-14)3-2-4-12(13)16/h2-5,7-8,16H,1H3
InChIKeyVRDXKRHBLJXQMP-UHFFFAOYSA-N
XLogP1.73
TPSA91.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile?
The IUPAC name of 3-hydroxy-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile (CID 141364817) is 3-hydroxy-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile.
What is the SMILES notation for 3-hydroxy-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile?
The canonical SMILES for 3-hydroxy-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile is CS(=O)(=O)c1cncc(-c2c(O)cccc2C#N)c1.
What is the InChIKey of 3-hydroxy-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile?
The InChIKey is VRDXKRHBLJXQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S/c1-19(17,18)11-5-10(7-15-8-11)13-9(6-14)3-2-4-12(13)16/h2-5,7-8,16H,1H3.
What are the key properties of 3-hydroxy-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile?
3-hydroxy-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile has a molecular weight of 274.30 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile is sourced from PubChem (CID 141364817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).