4-(1,3-dioxolan-2-yl)-1-oxidopyridin-1-ium

C8H9NO3 — CID 55255748

IUPAC4-(1,3-dioxolan-2-yl)-1-oxidopyridin-1-ium
SMILES[O-][n+]1ccc(C2OCCO2)cc1
InChIInChI=1S/C8H9NO3/c10-9-3-1-7(2-4-9)8-11-5-6-12-8/h1-4,8H,5-6H2
InChIKeyBKZBOXSXBPRRCR-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.37
Rot. Bonds1

About 4-(1,3-dioxolan-2-yl)-1-oxidopyridin-1-ium

4-(1,3-dioxolan-2-yl)-1-oxidopyridin-1-ium (PubChem CID 55255748) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 4-(1,3-dioxolan-2-yl)-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name4-(1,3-dioxolan-2-yl)-1-oxidopyridin-1-ium
PubChem CID55255748
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name4-(1,3-dioxolan-2-yl)-1-oxidopyridin-1-ium
SMILES[O-][n+]1ccc(C2OCCO2)cc1
InChIInChI=1S/C8H9NO3/c10-9-3-1-7(2-4-9)8-11-5-6-12-8/h1-4,8H,5-6H2
InChIKeyBKZBOXSXBPRRCR-UHFFFAOYSA-N
XLogP0.37
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.37
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 4-(1,3-dioxolan-2-yl)-1-oxidopyridin-1-ium?
The IUPAC name of 4-(1,3-dioxolan-2-yl)-1-oxidopyridin-1-ium (CID 55255748) is 4-(1,3-dioxolan-2-yl)-1-oxidopyridin-1-ium.
What is the SMILES notation for 4-(1,3-dioxolan-2-yl)-1-oxidopyridin-1-ium?
The canonical SMILES for 4-(1,3-dioxolan-2-yl)-1-oxidopyridin-1-ium is [O-][n+]1ccc(C2OCCO2)cc1.
What is the InChIKey of 4-(1,3-dioxolan-2-yl)-1-oxidopyridin-1-ium?
The InChIKey is BKZBOXSXBPRRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c10-9-3-1-7(2-4-9)8-11-5-6-12-8/h1-4,8H,5-6H2.
What are the key properties of 4-(1,3-dioxolan-2-yl)-1-oxidopyridin-1-ium?
4-(1,3-dioxolan-2-yl)-1-oxidopyridin-1-ium has a molecular weight of 167.16 g/mol, XLogP of 0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxolan-2-yl)-1-oxidopyridin-1-ium is sourced from PubChem (CID 55255748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).