2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile chloride

C17H14ClN3O2 — CID 90483158

IUPAC2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile chloride
SMILESN#CC1C(=O)NC(=O)C([n+]2ccccc2)C1c1ccccc1.[Cl-]
InChIInChI=1S/C17H13N3O2.ClH/c18-11-13-14(12-7-3-1-4-8-12)15(17(22)19-16(13)21)20-9-5-2-6-10-20;/h1-10,13-15H;1H
InChIKeyDFLGJHSCQZJIPY-UHFFFAOYSA-N
MW327.77 g/mol
LogP-1.90
Rot. Bonds2

About 2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile chloride

2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile chloride (PubChem CID 90483158) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is 2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile chloride.

Molecular Properties

Compound Name2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile chloride
PubChem CID90483158
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile chloride
SMILESN#CC1C(=O)NC(=O)C([n+]2ccccc2)C1c1ccccc1.[Cl-]
InChIInChI=1S/C17H13N3O2.ClH/c18-11-13-14(12-7-3-1-4-8-12)15(17(22)19-16(13)21)20-9-5-2-6-10-20;/h1-10,13-15H;1H
InChIKeyDFLGJHSCQZJIPY-UHFFFAOYSA-N
XLogP-1.90
TPSA73.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 5-1.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile chloride 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 2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile chloride?
The IUPAC name of 2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile chloride (CID 90483158) is 2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile chloride.
What is the SMILES notation for 2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile chloride?
The canonical SMILES for 2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile chloride is N#CC1C(=O)NC(=O)C([n+]2ccccc2)C1c1ccccc1.[Cl-].
What is the InChIKey of 2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile chloride?
The InChIKey is DFLGJHSCQZJIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2.ClH/c18-11-13-14(12-7-3-1-4-8-12)15(17(22)19-16(13)21)20-9-5-2-6-10-20;/h1-10,13-15H;1H.
What are the key properties of 2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile chloride?
2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile chloride has a molecular weight of 327.77 g/mol, XLogP of -1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile chloride is sourced from PubChem (CID 90483158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).