4-(4-nitrophenyl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile

C16H9N3O3S — CID 19656741

IUPAC4-(4-nitrophenyl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc([N+](=O)[O-])cc2)cc(-c2cccs2)[nH]c1=O
InChIInChI=1S/C16H9N3O3S/c17-9-13-12(10-3-5-11(6-4-10)19(21)22)8-14(18-16(13)20)15-2-1-7-23-15/h1-8H,(H,18,20)
InChIKeyJGQGCUVQIPHQLG-UHFFFAOYSA-N
MW323.33 g/mol
LogP3.55
Rot. Bonds3

About 4-(4-nitrophenyl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile

4-(4-nitrophenyl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile (PubChem CID 19656741) has the molecular formula C16H9N3O3S and a molecular weight of 323.33 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-nitrophenyl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile
PubChem CID19656741
Molecular FormulaC16H9N3O3S
Molecular Weight323.33 g/mol
Exact Mass323.04
IUPAC Name4-(4-nitrophenyl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc([N+](=O)[O-])cc2)cc(-c2cccs2)[nH]c1=O
InChIInChI=1S/C16H9N3O3S/c17-9-13-12(10-3-5-11(6-4-10)19(21)22)8-14(18-16(13)20)15-2-1-7-23-15/h1-8H,(H,18,20)
InChIKeyJGQGCUVQIPHQLG-UHFFFAOYSA-N
XLogP3.55
TPSA99.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
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-(4-nitrophenyl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(4-nitrophenyl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile (CID 19656741) is 4-(4-nitrophenyl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-nitrophenyl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(4-nitrophenyl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile is N#Cc1c(-c2ccc([N+](=O)[O-])cc2)cc(-c2cccs2)[nH]c1=O.
What is the InChIKey of 4-(4-nitrophenyl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile?
The InChIKey is JGQGCUVQIPHQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O3S/c17-9-13-12(10-3-5-11(6-4-10)19(21)22)8-14(18-16(13)20)15-2-1-7-23-15/h1-8H,(H,18,20).
What are the key properties of 4-(4-nitrophenyl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile?
4-(4-nitrophenyl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile has a molecular weight of 323.33 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 19656741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).