5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium

C10H13NO4 — CID 66631272

IUPAC5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium
SMILESCc1ccc(OCC2OCCO2)c[n+]1[O-]
InChIInChI=1S/C10H13NO4/c1-8-2-3-9(6-11(8)12)15-7-10-13-4-5-14-10/h2-3,6,10H,4-5,7H2,1H3
InChIKeyOWXKKZXVQZVKCC-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.38
Rot. Bonds3

About 5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium

5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium (PubChem CID 66631272) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium
PubChem CID66631272
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium
SMILESCc1ccc(OCC2OCCO2)c[n+]1[O-]
InChIInChI=1S/C10H13NO4/c1-8-2-3-9(6-11(8)12)15-7-10-13-4-5-14-10/h2-3,6,10H,4-5,7H2,1H3
InChIKeyOWXKKZXVQZVKCC-UHFFFAOYSA-N
XLogP0.38
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium?
The IUPAC name of 5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium (CID 66631272) is 5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium.
What is the SMILES notation for 5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium?
The canonical SMILES for 5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium is Cc1ccc(OCC2OCCO2)c[n+]1[O-].
What is the InChIKey of 5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium?
The InChIKey is OWXKKZXVQZVKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-8-2-3-9(6-11(8)12)15-7-10-13-4-5-14-10/h2-3,6,10H,4-5,7H2,1H3.
What are the key properties of 5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium?
5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium has a molecular weight of 211.22 g/mol, XLogP of 0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxolan-2-ylmethoxy)-2-methyl-1-oxidopyridin-1-ium is sourced from PubChem (CID 66631272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).