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

C18H16N3O3+ — CID 54693740

IUPAC4-hydroxy-2-(4-methoxyphenyl)-6-oxo-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-pyridine-5-carbonitrile
SMILESCOc1ccc(C2NC(=O)C(C#N)=C(O)C2[n+]2ccccc2)cc1
InChIInChI=1S/C18H15N3O3/c1-24-13-7-5-12(6-8-13)15-16(21-9-3-2-4-10-21)17(22)14(11-19)18(23)20-15/h2-10,15-16H,1H3,(H-,20,22,23)/p+1
InChIKeyNOSCDHCKNVHARE-UHFFFAOYSA-O
MW322.34 g/mol
LogP1.73
Rot. Bonds3

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

4-hydroxy-2-(4-methoxyphenyl)-6-oxo-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 54693740) has the molecular formula C18H16N3O3+ and a molecular weight of 322.34 g/mol. Its IUPAC name is 4-hydroxy-2-(4-methoxyphenyl)-6-oxo-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-hydroxy-2-(4-methoxyphenyl)-6-oxo-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-pyridine-5-carbonitrile
PubChem CID54693740
Molecular FormulaC18H16N3O3+
Molecular Weight322.34 g/mol
Exact Mass322.12
IUPAC Name4-hydroxy-2-(4-methoxyphenyl)-6-oxo-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-pyridine-5-carbonitrile
SMILESCOc1ccc(C2NC(=O)C(C#N)=C(O)C2[n+]2ccccc2)cc1
InChIInChI=1S/C18H15N3O3/c1-24-13-7-5-12(6-8-13)15-16(21-9-3-2-4-10-21)17(22)14(11-19)18(23)20-15/h2-10,15-16H,1H3,(H-,20,22,23)/p+1
InChIKeyNOSCDHCKNVHARE-UHFFFAOYSA-O
XLogP1.73
TPSA86.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(iminomethylidene)-6-(4-methoxyphenyl)-5-pyridin-1-ium-1-ylpiperidine-2,4-dione
CID 176533761
(5R,6R)-3-(iminomethylidene)-6-(4-methoxyphenyl)-5-pyridin-1-ium-1-ylpiperidine-2,4-dione
CID 176520740
2-(4-methoxyphenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866432
3-amino-4-(4-methoxyphenyl)azetidin-2-one
CID 82402822
(3S,4S)-3-chloro-4-(4-methoxyphenyl)azetidin-2-one
CID 11171849
2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 10107074
(2R)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 7264377
(2R)-2-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 1095907
2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 3931065
ethyl 2-[[5-cyano-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,3-thiazin-6-yl]sulfanyl]acetate
CID 3379302
(2S,3R,4R,5R)-2-(4-methoxyphenyl)-5-methylpyrrolidine-3,4-diol
CID 134964565
(2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-diphenylpiperidin-4-one
CID 40806325

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(4-methoxyphenyl)-6-oxo-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 4-hydroxy-2-(4-methoxyphenyl)-6-oxo-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-pyridine-5-carbonitrile (CID 54693740) is 4-hydroxy-2-(4-methoxyphenyl)-6-oxo-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 4-hydroxy-2-(4-methoxyphenyl)-6-oxo-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 4-hydroxy-2-(4-methoxyphenyl)-6-oxo-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-pyridine-5-carbonitrile is COc1ccc(C2NC(=O)C(C#N)=C(O)C2[n+]2ccccc2)cc1.
What is the InChIKey of 4-hydroxy-2-(4-methoxyphenyl)-6-oxo-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is NOSCDHCKNVHARE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15N3O3/c1-24-13-7-5-12(6-8-13)15-16(21-9-3-2-4-10-21)17(22)14(11-19)18(23)20-15/h2-10,15-16H,1H3,(H-,20,22,23)/p+1.
What are the key properties of 4-hydroxy-2-(4-methoxyphenyl)-6-oxo-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-pyridine-5-carbonitrile?
4-hydroxy-2-(4-methoxyphenyl)-6-oxo-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 322.34 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(4-methoxyphenyl)-6-oxo-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 54693740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).