5-nitro-2-(pyridin-4-ylmethylsulfanyl)pyridine

C11H9N3O2S — CID 4906120

IUPAC5-nitro-2-(pyridin-4-ylmethylsulfanyl)pyridine
SMILESO=[N+]([O-])c1ccc(SCc2ccncc2)nc1
InChIInChI=1S/C11H9N3O2S/c15-14(16)10-1-2-11(13-7-10)17-8-9-3-5-12-6-4-9/h1-7H,8H2
InChIKeyYOIPPPVUWOOQQL-UHFFFAOYSA-N
MW247.28 g/mol
LogP2.68
Rot. Bonds4

About 5-nitro-2-(pyridin-4-ylmethylsulfanyl)pyridine

5-nitro-2-(pyridin-4-ylmethylsulfanyl)pyridine (PubChem CID 4906120) has the molecular formula C11H9N3O2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 5-nitro-2-(pyridin-4-ylmethylsulfanyl)pyridine.

Molecular Properties

Compound Name5-nitro-2-(pyridin-4-ylmethylsulfanyl)pyridine
PubChem CID4906120
Molecular FormulaC11H9N3O2S
Molecular Weight247.28 g/mol
Exact Mass247.04
IUPAC Name5-nitro-2-(pyridin-4-ylmethylsulfanyl)pyridine
SMILESO=[N+]([O-])c1ccc(SCc2ccncc2)nc1
InChIInChI=1S/C11H9N3O2S/c15-14(16)10-1-2-11(13-7-10)17-8-9-3-5-12-6-4-9/h1-7H,8H2
InChIKeyYOIPPPVUWOOQQL-UHFFFAOYSA-N
XLogP2.68
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(pyridin-4-ylmethylsulfanyl)pyridine?
The IUPAC name of 5-nitro-2-(pyridin-4-ylmethylsulfanyl)pyridine (CID 4906120) is 5-nitro-2-(pyridin-4-ylmethylsulfanyl)pyridine.
What is the SMILES notation for 5-nitro-2-(pyridin-4-ylmethylsulfanyl)pyridine?
The canonical SMILES for 5-nitro-2-(pyridin-4-ylmethylsulfanyl)pyridine is O=[N+]([O-])c1ccc(SCc2ccncc2)nc1.
What is the InChIKey of 5-nitro-2-(pyridin-4-ylmethylsulfanyl)pyridine?
The InChIKey is YOIPPPVUWOOQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2S/c15-14(16)10-1-2-11(13-7-10)17-8-9-3-5-12-6-4-9/h1-7H,8H2.
What are the key properties of 5-nitro-2-(pyridin-4-ylmethylsulfanyl)pyridine?
5-nitro-2-(pyridin-4-ylmethylsulfanyl)pyridine has a molecular weight of 247.28 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(pyridin-4-ylmethylsulfanyl)pyridine is sourced from PubChem (CID 4906120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).