4-(5-nitro-1-benzothiophen-3-yl)pyridine

C13H8N2O2S — CID 22462549

IUPAC4-(5-nitro-1-benzothiophen-3-yl)pyridine
SMILESO=[N+]([O-])c1ccc2scc(-c3ccncc3)c2c1
InChIInChI=1S/C13H8N2O2S/c16-15(17)10-1-2-13-11(7-10)12(8-18-13)9-3-5-14-6-4-9/h1-8H
InChIKeyZXUDVMNLRAJGLC-UHFFFAOYSA-N
MW256.29 g/mol
LogP3.87
Rot. Bonds2

About 4-(5-nitro-1-benzothiophen-3-yl)pyridine

4-(5-nitro-1-benzothiophen-3-yl)pyridine (PubChem CID 22462549) has the molecular formula C13H8N2O2S and a molecular weight of 256.29 g/mol. Its IUPAC name is 4-(5-nitro-1-benzothiophen-3-yl)pyridine.

Molecular Properties

Compound Name4-(5-nitro-1-benzothiophen-3-yl)pyridine
PubChem CID22462549
Molecular FormulaC13H8N2O2S
Molecular Weight256.29 g/mol
Exact Mass256.03
IUPAC Name4-(5-nitro-1-benzothiophen-3-yl)pyridine
SMILESO=[N+]([O-])c1ccc2scc(-c3ccncc3)c2c1
InChIInChI=1S/C13H8N2O2S/c16-15(17)10-1-2-13-11(7-10)12(8-18-13)9-3-5-14-6-4-9/h1-8H
InChIKeyZXUDVMNLRAJGLC-UHFFFAOYSA-N
XLogP3.87
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(5-nitro-1-benzothiophen-3-yl)pyridine?
The IUPAC name of 4-(5-nitro-1-benzothiophen-3-yl)pyridine (CID 22462549) is 4-(5-nitro-1-benzothiophen-3-yl)pyridine.
What is the SMILES notation for 4-(5-nitro-1-benzothiophen-3-yl)pyridine?
The canonical SMILES for 4-(5-nitro-1-benzothiophen-3-yl)pyridine is O=[N+]([O-])c1ccc2scc(-c3ccncc3)c2c1.
What is the InChIKey of 4-(5-nitro-1-benzothiophen-3-yl)pyridine?
The InChIKey is ZXUDVMNLRAJGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O2S/c16-15(17)10-1-2-13-11(7-10)12(8-18-13)9-3-5-14-6-4-9/h1-8H.
What are the key properties of 4-(5-nitro-1-benzothiophen-3-yl)pyridine?
4-(5-nitro-1-benzothiophen-3-yl)pyridine has a molecular weight of 256.29 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitro-1-benzothiophen-3-yl)pyridine is sourced from PubChem (CID 22462549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).