methyl 5-cyano-6-oxo-4-phenyl-2-(pyridin-1-ium-1-ylmethyl)-1H-pyridine-3-carboxylate

C20H16N3O3+ — CID 12990344

IUPACmethyl 5-cyano-6-oxo-4-phenyl-2-(pyridin-1-ium-1-ylmethyl)-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(C[n+]2ccccc2)[nH]c(=O)c(C#N)c1-c1ccccc1
InChIInChI=1S/C20H15N3O3/c1-26-20(25)18-16(13-23-10-6-3-7-11-23)22-19(24)15(12-21)17(18)14-8-4-2-5-9-14/h2-11H,13H2,1H3/p+1
InChIKeyAVFJFJNQFUQJAP-UHFFFAOYSA-O
MW346.37 g/mol
LogP2.04
Rot. Bonds4

About methyl 5-cyano-6-oxo-4-phenyl-2-(pyridin-1-ium-1-ylmethyl)-1H-pyridine-3-carboxylate

methyl 5-cyano-6-oxo-4-phenyl-2-(pyridin-1-ium-1-ylmethyl)-1H-pyridine-3-carboxylate (PubChem CID 12990344) has the molecular formula C20H16N3O3+ and a molecular weight of 346.37 g/mol. Its IUPAC name is methyl 5-cyano-6-oxo-4-phenyl-2-(pyridin-1-ium-1-ylmethyl)-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-6-oxo-4-phenyl-2-(pyridin-1-ium-1-ylmethyl)-1H-pyridine-3-carboxylate
PubChem CID12990344
Molecular FormulaC20H16N3O3+
Molecular Weight346.37 g/mol
Exact Mass346.12
IUPAC Namemethyl 5-cyano-6-oxo-4-phenyl-2-(pyridin-1-ium-1-ylmethyl)-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(C[n+]2ccccc2)[nH]c(=O)c(C#N)c1-c1ccccc1
InChIInChI=1S/C20H15N3O3/c1-26-20(25)18-16(13-23-10-6-3-7-11-23)22-19(24)15(12-21)17(18)14-8-4-2-5-9-14/h2-11H,13H2,1H3/p+1
InChIKeyAVFJFJNQFUQJAP-UHFFFAOYSA-O
XLogP2.04
TPSA86.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-6-oxo-4-phenyl-2-(pyridin-1-ium-1-ylmethyl)-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-6-oxo-4-phenyl-2-(pyridin-1-ium-1-ylmethyl)-1H-pyridine-3-carboxylate (CID 12990344) is methyl 5-cyano-6-oxo-4-phenyl-2-(pyridin-1-ium-1-ylmethyl)-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-6-oxo-4-phenyl-2-(pyridin-1-ium-1-ylmethyl)-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-6-oxo-4-phenyl-2-(pyridin-1-ium-1-ylmethyl)-1H-pyridine-3-carboxylate is COC(=O)c1c(C[n+]2ccccc2)[nH]c(=O)c(C#N)c1-c1ccccc1.
What is the InChIKey of methyl 5-cyano-6-oxo-4-phenyl-2-(pyridin-1-ium-1-ylmethyl)-1H-pyridine-3-carboxylate?
The InChIKey is AVFJFJNQFUQJAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H15N3O3/c1-26-20(25)18-16(13-23-10-6-3-7-11-23)22-19(24)15(12-21)17(18)14-8-4-2-5-9-14/h2-11H,13H2,1H3/p+1.
What are the key properties of methyl 5-cyano-6-oxo-4-phenyl-2-(pyridin-1-ium-1-ylmethyl)-1H-pyridine-3-carboxylate?
methyl 5-cyano-6-oxo-4-phenyl-2-(pyridin-1-ium-1-ylmethyl)-1H-pyridine-3-carboxylate has a molecular weight of 346.37 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-6-oxo-4-phenyl-2-(pyridin-1-ium-1-ylmethyl)-1H-pyridine-3-carboxylate is sourced from PubChem (CID 12990344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).