1-oxido-3-prop-2-enoxypyridin-1-ium

C8H9NO2 — CID 11701064

IUPAC1-oxido-3-prop-2-enoxypyridin-1-ium
SMILESC=CCOc1ccc[n+]([O-])c1
InChIInChI=1S/C8H9NO2/c1-2-6-11-8-4-3-5-9(10)7-8/h2-5,7H,1,6H2
InChIKeyRRTIAQYHHATXOR-UHFFFAOYSA-N
MW151.16 g/mol
LogP0.88
Rot. Bonds3

About 1-oxido-3-prop-2-enoxypyridin-1-ium

1-oxido-3-prop-2-enoxypyridin-1-ium (PubChem CID 11701064) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 1-oxido-3-prop-2-enoxypyridin-1-ium.

Molecular Properties

Compound Name1-oxido-3-prop-2-enoxypyridin-1-ium
PubChem CID11701064
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name1-oxido-3-prop-2-enoxypyridin-1-ium
SMILESC=CCOc1ccc[n+]([O-])c1
InChIInChI=1S/C8H9NO2/c1-2-6-11-8-4-3-5-9(10)7-8/h2-5,7H,1,6H2
InChIKeyRRTIAQYHHATXOR-UHFFFAOYSA-N
XLogP0.88
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 174846151
CID 174846151
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Frequently Asked Questions

What is the IUPAC name of 1-oxido-3-prop-2-enoxypyridin-1-ium?
The IUPAC name of 1-oxido-3-prop-2-enoxypyridin-1-ium (CID 11701064) is 1-oxido-3-prop-2-enoxypyridin-1-ium.
What is the SMILES notation for 1-oxido-3-prop-2-enoxypyridin-1-ium?
The canonical SMILES for 1-oxido-3-prop-2-enoxypyridin-1-ium is C=CCOc1ccc[n+]([O-])c1.
What is the InChIKey of 1-oxido-3-prop-2-enoxypyridin-1-ium?
The InChIKey is RRTIAQYHHATXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-2-6-11-8-4-3-5-9(10)7-8/h2-5,7H,1,6H2.
What are the key properties of 1-oxido-3-prop-2-enoxypyridin-1-ium?
1-oxido-3-prop-2-enoxypyridin-1-ium has a molecular weight of 151.16 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-3-prop-2-enoxypyridin-1-ium is sourced from PubChem (CID 11701064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).