[2-(3-cyano-5-fluoroanilino)-1H-pyridin-4-ylidene]-dioxidoazanium

C12H8FN4O2- — CID 170189543

IUPAC[2-(3-cyano-5-fluoroanilino)-1H-pyridin-4-ylidene]-dioxidoazanium
SMILESN#Cc1cc(F)cc(Nc2cc(=[N+]([O-])[O-])cc[nH]2)c1
InChIInChI=1S/C12H8FN4O2/c13-9-3-8(7-14)4-10(5-9)16-12-6-11(17(18)19)1-2-15-12/h1-6,15-16H/q-1
InChIKeyVLEUBKSXYAAPNZ-UHFFFAOYSA-N
MW259.22 g/mol
LogP1.54
Rot. Bonds2

About [2-(3-cyano-5-fluoroanilino)-1H-pyridin-4-ylidene]-dioxidoazanium

[2-(3-cyano-5-fluoroanilino)-1H-pyridin-4-ylidene]-dioxidoazanium (PubChem CID 170189543) has the molecular formula C12H8FN4O2- and a molecular weight of 259.22 g/mol. Its IUPAC name is [2-(3-cyano-5-fluoroanilino)-1H-pyridin-4-ylidene]-dioxidoazanium.

Molecular Properties

Compound Name[2-(3-cyano-5-fluoroanilino)-1H-pyridin-4-ylidene]-dioxidoazanium
PubChem CID170189543
Molecular FormulaC12H8FN4O2-
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC Name[2-(3-cyano-5-fluoroanilino)-1H-pyridin-4-ylidene]-dioxidoazanium
SMILESN#Cc1cc(F)cc(Nc2cc(=[N+]([O-])[O-])cc[nH]2)c1
InChIInChI=1S/C12H8FN4O2/c13-9-3-8(7-14)4-10(5-9)16-12-6-11(17(18)19)1-2-15-12/h1-6,15-16H/q-1
InChIKeyVLEUBKSXYAAPNZ-UHFFFAOYSA-N
XLogP1.54
TPSA100.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-cyano-5-fluoroanilino)-1H-pyridin-4-ylidene]-dioxidoazanium?
The IUPAC name of [2-(3-cyano-5-fluoroanilino)-1H-pyridin-4-ylidene]-dioxidoazanium (CID 170189543) is [2-(3-cyano-5-fluoroanilino)-1H-pyridin-4-ylidene]-dioxidoazanium.
What is the SMILES notation for [2-(3-cyano-5-fluoroanilino)-1H-pyridin-4-ylidene]-dioxidoazanium?
The canonical SMILES for [2-(3-cyano-5-fluoroanilino)-1H-pyridin-4-ylidene]-dioxidoazanium is N#Cc1cc(F)cc(Nc2cc(=[N+]([O-])[O-])cc[nH]2)c1.
What is the InChIKey of [2-(3-cyano-5-fluoroanilino)-1H-pyridin-4-ylidene]-dioxidoazanium?
The InChIKey is VLEUBKSXYAAPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN4O2/c13-9-3-8(7-14)4-10(5-9)16-12-6-11(17(18)19)1-2-15-12/h1-6,15-16H/q-1.
What are the key properties of [2-(3-cyano-5-fluoroanilino)-1H-pyridin-4-ylidene]-dioxidoazanium?
[2-(3-cyano-5-fluoroanilino)-1H-pyridin-4-ylidene]-dioxidoazanium has a molecular weight of 259.22 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyano-5-fluoroanilino)-1H-pyridin-4-ylidene]-dioxidoazanium is sourced from PubChem (CID 170189543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).