(3S,4R)-4-(4-chlorophenyl)-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile

C17H13ClN3O2+ — CID 14667101

IUPAC(3S,4R)-4-(4-chlorophenyl)-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(O)NC(=O)[C@@H]([n+]2ccccc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClN3O2/c18-12-6-4-11(5-7-12)14-13(10-19)16(22)20-17(23)15(14)21-8-2-1-3-9-21/h1-9,14-15H,(H-,20,22,23)/p+1/t14-,15+/m1/s1
InChIKeyXCUXMWLYXBEUQO-CABCVRRESA-O
MW326.76 g/mol
LogP2.38
Rot. Bonds2

About (3S,4R)-4-(4-chlorophenyl)-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile

(3S,4R)-4-(4-chlorophenyl)-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 14667101) has the molecular formula C17H13ClN3O2+ and a molecular weight of 326.76 g/mol. Its IUPAC name is (3S,4R)-4-(4-chlorophenyl)-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-4-(4-chlorophenyl)-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID14667101
Molecular FormulaC17H13ClN3O2+
Molecular Weight326.76 g/mol
Exact Mass326.07
IUPAC Name(3S,4R)-4-(4-chlorophenyl)-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(O)NC(=O)[C@@H]([n+]2ccccc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClN3O2/c18-12-6-4-11(5-7-12)14-13(10-19)16(22)20-17(23)15(14)21-8-2-1-3-9-21/h1-9,14-15H,(H-,20,22,23)/p+1/t14-,15+/m1/s1
InChIKeyXCUXMWLYXBEUQO-CABCVRRESA-O
XLogP2.38
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 7312985
(3S,4R)-4-[4-(diethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 7283372
(3R,4S)-4-(4-chlorophenyl)-3-pyridin-1-ium-1-yl-6-sulfanyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 15110961
(2R,3S,4R)-4-(4-chlorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 28958742
(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
(3R,4S)-4-(4-fluorophenyl)-3-pyridin-1-ium-1-yl-6-sulfanyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 15110959
(4S,5R)-4-(4-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
CID 176522841
[(4R,5S)-2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
CID 14511741
[4-(4-fluorophenyl)-6-oxo-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide
CID 135461591
(3R,4S)-4-(4-bromophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one
CID 176522848
4-(4-chlorophenyl)-2-hydroxy-2-methyl-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 5088195
(3S,4R,5R)-4-(4-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile
CID 11881350

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-chlorophenyl)-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of (3S,4R)-4-(4-chlorophenyl)-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 14667101) is (3S,4R)-4-(4-chlorophenyl)-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for (3S,4R)-4-(4-chlorophenyl)-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for (3S,4R)-4-(4-chlorophenyl)-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile is N#CC1=C(O)NC(=O)[C@@H]([n+]2ccccc2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3S,4R)-4-(4-chlorophenyl)-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is XCUXMWLYXBEUQO-CABCVRRESA-O. The full InChI is InChI=1S/C17H12ClN3O2/c18-12-6-4-11(5-7-12)14-13(10-19)16(22)20-17(23)15(14)21-8-2-1-3-9-21/h1-9,14-15H,(H-,20,22,23)/p+1/t14-,15+/m1/s1.
What are the key properties of (3S,4R)-4-(4-chlorophenyl)-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
(3S,4R)-4-(4-chlorophenyl)-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 326.76 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-chlorophenyl)-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 14667101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).