1-oxido-N'-phenacylpyridin-1-ium-4-carboximidamide

C14H13N3O2 — CID 147727980

IUPAC1-oxido-N'-phenacylpyridin-1-ium-4-carboximidamide
SMILESN/C(=N\CC(=O)c1ccccc1)c1cc[n+]([O-])cc1
InChIInChI=1S/C14H13N3O2/c15-14(12-6-8-17(19)9-7-12)16-10-13(18)11-4-2-1-3-5-11/h1-9H,10H2,(H2,15,16)
InChIKeyGXWDRIYGBKYASY-UHFFFAOYSA-N
MW255.28 g/mol
LogP0.91
Rot. Bonds4

About 1-oxido-N'-phenacylpyridin-1-ium-4-carboximidamide

1-oxido-N'-phenacylpyridin-1-ium-4-carboximidamide (PubChem CID 147727980) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 1-oxido-N'-phenacylpyridin-1-ium-4-carboximidamide.

Molecular Properties

Compound Name1-oxido-N'-phenacylpyridin-1-ium-4-carboximidamide
PubChem CID147727980
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name1-oxido-N'-phenacylpyridin-1-ium-4-carboximidamide
SMILESN/C(=N\CC(=O)c1ccccc1)c1cc[n+]([O-])cc1
InChIInChI=1S/C14H13N3O2/c15-14(12-6-8-17(19)9-7-12)16-10-13(18)11-4-2-1-3-5-11/h1-9H,10H2,(H2,15,16)
InChIKeyGXWDRIYGBKYASY-UHFFFAOYSA-N
XLogP0.91
TPSA82.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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-N'-phenacylpyridin-1-ium-4-carboximidamide?
The IUPAC name of 1-oxido-N'-phenacylpyridin-1-ium-4-carboximidamide (CID 147727980) is 1-oxido-N'-phenacylpyridin-1-ium-4-carboximidamide.
What is the SMILES notation for 1-oxido-N'-phenacylpyridin-1-ium-4-carboximidamide?
The canonical SMILES for 1-oxido-N'-phenacylpyridin-1-ium-4-carboximidamide is N/C(=N\CC(=O)c1ccccc1)c1cc[n+]([O-])cc1.
What is the InChIKey of 1-oxido-N'-phenacylpyridin-1-ium-4-carboximidamide?
The InChIKey is GXWDRIYGBKYASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c15-14(12-6-8-17(19)9-7-12)16-10-13(18)11-4-2-1-3-5-11/h1-9H,10H2,(H2,15,16).
What are the key properties of 1-oxido-N'-phenacylpyridin-1-ium-4-carboximidamide?
1-oxido-N'-phenacylpyridin-1-ium-4-carboximidamide has a molecular weight of 255.28 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-N'-phenacylpyridin-1-ium-4-carboximidamide is sourced from PubChem (CID 147727980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).