1-oxido-5-pyridin-4-ylpyridin-1-ium-3-carbonitrile

C11H7N3O — CID 151142827

IUPAC1-oxido-5-pyridin-4-ylpyridin-1-ium-3-carbonitrile
SMILESN#Cc1cc(-c2ccncc2)c[n+]([O-])c1
InChIInChI=1S/C11H7N3O/c12-6-9-5-11(8-14(15)7-9)10-1-3-13-4-2-10/h1-5,7-8H
InChIKeyMWOHCQXBZRLPRP-UHFFFAOYSA-N
MW197.20 g/mol
LogP1.25
Rot. Bonds1

About 1-oxido-5-pyridin-4-ylpyridin-1-ium-3-carbonitrile

1-oxido-5-pyridin-4-ylpyridin-1-ium-3-carbonitrile (PubChem CID 151142827) has the molecular formula C11H7N3O and a molecular weight of 197.20 g/mol. Its IUPAC name is 1-oxido-5-pyridin-4-ylpyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name1-oxido-5-pyridin-4-ylpyridin-1-ium-3-carbonitrile
PubChem CID151142827
Molecular FormulaC11H7N3O
Molecular Weight197.20 g/mol
Exact Mass197.06
IUPAC Name1-oxido-5-pyridin-4-ylpyridin-1-ium-3-carbonitrile
SMILESN#Cc1cc(-c2ccncc2)c[n+]([O-])c1
InChIInChI=1S/C11H7N3O/c12-6-9-5-11(8-14(15)7-9)10-1-3-13-4-2-10/h1-5,7-8H
InChIKeyMWOHCQXBZRLPRP-UHFFFAOYSA-N
XLogP1.25
TPSA63.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.20
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oxido-5-pyridin-4-ylpyridin-1-ium-3-carbonitrile?
The IUPAC name of 1-oxido-5-pyridin-4-ylpyridin-1-ium-3-carbonitrile (CID 151142827) is 1-oxido-5-pyridin-4-ylpyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 1-oxido-5-pyridin-4-ylpyridin-1-ium-3-carbonitrile?
The canonical SMILES for 1-oxido-5-pyridin-4-ylpyridin-1-ium-3-carbonitrile is N#Cc1cc(-c2ccncc2)c[n+]([O-])c1.
What is the InChIKey of 1-oxido-5-pyridin-4-ylpyridin-1-ium-3-carbonitrile?
The InChIKey is MWOHCQXBZRLPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O/c12-6-9-5-11(8-14(15)7-9)10-1-3-13-4-2-10/h1-5,7-8H.
What are the key properties of 1-oxido-5-pyridin-4-ylpyridin-1-ium-3-carbonitrile?
1-oxido-5-pyridin-4-ylpyridin-1-ium-3-carbonitrile has a molecular weight of 197.20 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-5-pyridin-4-ylpyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 151142827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).