4-[2-(5-nitrothiophen-3-yl)ethenyl]pyridine-3-carbonitrile

C12H7N3O2S — CID 126808846

IUPAC4-[2-(5-nitrothiophen-3-yl)ethenyl]pyridine-3-carbonitrile
SMILESN#Cc1cnccc1C=Cc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H7N3O2S/c13-6-11-7-14-4-3-10(11)2-1-9-5-12(15(16)17)18-8-9/h1-5,7-8H
InChIKeyFOFPAFMCTKANOA-UHFFFAOYSA-N
MW257.27 g/mol
LogP3.09
Rot. Bonds3

About 4-[2-(5-nitrothiophen-3-yl)ethenyl]pyridine-3-carbonitrile

4-[2-(5-nitrothiophen-3-yl)ethenyl]pyridine-3-carbonitrile (PubChem CID 126808846) has the molecular formula C12H7N3O2S and a molecular weight of 257.27 g/mol. Its IUPAC name is 4-[2-(5-nitrothiophen-3-yl)ethenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[2-(5-nitrothiophen-3-yl)ethenyl]pyridine-3-carbonitrile
PubChem CID126808846
Molecular FormulaC12H7N3O2S
Molecular Weight257.27 g/mol
Exact Mass257.03
IUPAC Name4-[2-(5-nitrothiophen-3-yl)ethenyl]pyridine-3-carbonitrile
SMILESN#Cc1cnccc1C=Cc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H7N3O2S/c13-6-11-7-14-4-3-10(11)2-1-9-5-12(15(16)17)18-8-9/h1-5,7-8H
InChIKeyFOFPAFMCTKANOA-UHFFFAOYSA-N
XLogP3.09
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 53.09
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 4-[2-(5-nitrothiophen-3-yl)ethenyl]pyridine-3-carbonitrile?
The IUPAC name of 4-[2-(5-nitrothiophen-3-yl)ethenyl]pyridine-3-carbonitrile (CID 126808846) is 4-[2-(5-nitrothiophen-3-yl)ethenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[2-(5-nitrothiophen-3-yl)ethenyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[2-(5-nitrothiophen-3-yl)ethenyl]pyridine-3-carbonitrile is N#Cc1cnccc1C=Cc1csc([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(5-nitrothiophen-3-yl)ethenyl]pyridine-3-carbonitrile?
The InChIKey is FOFPAFMCTKANOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O2S/c13-6-11-7-14-4-3-10(11)2-1-9-5-12(15(16)17)18-8-9/h1-5,7-8H.
What are the key properties of 4-[2-(5-nitrothiophen-3-yl)ethenyl]pyridine-3-carbonitrile?
4-[2-(5-nitrothiophen-3-yl)ethenyl]pyridine-3-carbonitrile has a molecular weight of 257.27 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-nitrothiophen-3-yl)ethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 126808846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).