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'}

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Related Compounds

(3S,4R,5R)-4-(4-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile
CID 11881350
(3S,4S,5S)-4-(4-ethoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile
CID 7457224
(3R,4S,5S)-4-(2-methoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile
CID 7457215
4-(2-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarbonitrile
CID 22621516
[(4R,5S)-2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
CID 14511741
6-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 140892299
(1S,5R)-6-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 135285970
(3S,4R)-5,5-dimethyl-2,6-dioxo-4-phenylpiperidine-3-carbonitrile
CID 7347371
2-oxo-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carbonitrile
CID 78088885
(3S,4R)-2-oxo-3-pyridin-1-ium-1-yl-6-sulfanyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 6321506
(3S,4R)-4-(4-chlorophenyl)-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 14667101
(3R,4R,6S)-5,5-dimethyl-2-oxo-4,6-diphenylpiperidine-3-carbonitrile
CID 138970589

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).