5-nitro-2-oxo-1-(2-oxo-2-thiophen-2-ylethyl)pyridine-3-carbonitrile

C12H7N3O4S — CID 8632243

IUPAC5-nitro-2-oxo-1-(2-oxo-2-thiophen-2-ylethyl)pyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cn(CC(=O)c2cccs2)c1=O
InChIInChI=1S/C12H7N3O4S/c13-5-8-4-9(15(18)19)6-14(12(8)17)7-10(16)11-2-1-3-20-11/h1-4,6H,7H2
InChIKeyVKRAWVUOFRIACU-UHFFFAOYSA-N
MW289.27 g/mol
LogP1.57
Rot. Bonds4

About 5-nitro-2-oxo-1-(2-oxo-2-thiophen-2-ylethyl)pyridine-3-carbonitrile

5-nitro-2-oxo-1-(2-oxo-2-thiophen-2-ylethyl)pyridine-3-carbonitrile (PubChem CID 8632243) has the molecular formula C12H7N3O4S and a molecular weight of 289.27 g/mol. Its IUPAC name is 5-nitro-2-oxo-1-(2-oxo-2-thiophen-2-ylethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-nitro-2-oxo-1-(2-oxo-2-thiophen-2-ylethyl)pyridine-3-carbonitrile
PubChem CID8632243
Molecular FormulaC12H7N3O4S
Molecular Weight289.27 g/mol
Exact Mass289.02
IUPAC Name5-nitro-2-oxo-1-(2-oxo-2-thiophen-2-ylethyl)pyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cn(CC(=O)c2cccs2)c1=O
InChIInChI=1S/C12H7N3O4S/c13-5-8-4-9(15(18)19)6-14(12(8)17)7-10(16)11-2-1-3-20-11/h1-4,6H,7H2
InChIKeyVKRAWVUOFRIACU-UHFFFAOYSA-N
XLogP1.57
TPSA106.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-nitro-2-oxo-1-(2-oxo-2-thiophen-2-ylethyl)pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-oxo-1-(2-oxo-2-thiophen-2-ylethyl)pyridine-3-carbonitrile?
The IUPAC name of 5-nitro-2-oxo-1-(2-oxo-2-thiophen-2-ylethyl)pyridine-3-carbonitrile (CID 8632243) is 5-nitro-2-oxo-1-(2-oxo-2-thiophen-2-ylethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-nitro-2-oxo-1-(2-oxo-2-thiophen-2-ylethyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-nitro-2-oxo-1-(2-oxo-2-thiophen-2-ylethyl)pyridine-3-carbonitrile is N#Cc1cc([N+](=O)[O-])cn(CC(=O)c2cccs2)c1=O.
What is the InChIKey of 5-nitro-2-oxo-1-(2-oxo-2-thiophen-2-ylethyl)pyridine-3-carbonitrile?
The InChIKey is VKRAWVUOFRIACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O4S/c13-5-8-4-9(15(18)19)6-14(12(8)17)7-10(16)11-2-1-3-20-11/h1-4,6H,7H2.
What are the key properties of 5-nitro-2-oxo-1-(2-oxo-2-thiophen-2-ylethyl)pyridine-3-carbonitrile?
5-nitro-2-oxo-1-(2-oxo-2-thiophen-2-ylethyl)pyridine-3-carbonitrile has a molecular weight of 289.27 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-oxo-1-(2-oxo-2-thiophen-2-ylethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 8632243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).