2-(1-oxidopyridin-1-ium-4-yl)ethanol

C7H9NO2 — CID 19757841

IUPAC2-(1-oxidopyridin-1-ium-4-yl)ethanol
SMILES[O-][n+]1ccc(CCO)cc1
InChIInChI=1S/C7H9NO2/c9-6-3-7-1-4-8(10)5-2-7/h1-2,4-5,9H,3,6H2
InChIKeyKHWDJHDPBSIONA-UHFFFAOYSA-N
MW139.15 g/mol
LogP-0.15
Rot. Bonds2

About 2-(1-oxidopyridin-1-ium-4-yl)ethanol

2-(1-oxidopyridin-1-ium-4-yl)ethanol (PubChem CID 19757841) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 2-(1-oxidopyridin-1-ium-4-yl)ethanol.

Molecular Properties

Compound Name2-(1-oxidopyridin-1-ium-4-yl)ethanol
PubChem CID19757841
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name2-(1-oxidopyridin-1-ium-4-yl)ethanol
SMILES[O-][n+]1ccc(CCO)cc1
InChIInChI=1S/C7H9NO2/c9-6-3-7-1-4-8(10)5-2-7/h1-2,4-5,9H,3,6H2
InChIKeyKHWDJHDPBSIONA-UHFFFAOYSA-N
XLogP-0.15
TPSA47.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(1-oxidopyridin-1-ium-4-yl)ethanol?
The IUPAC name of 2-(1-oxidopyridin-1-ium-4-yl)ethanol (CID 19757841) is 2-(1-oxidopyridin-1-ium-4-yl)ethanol.
What is the SMILES notation for 2-(1-oxidopyridin-1-ium-4-yl)ethanol?
The canonical SMILES for 2-(1-oxidopyridin-1-ium-4-yl)ethanol is [O-][n+]1ccc(CCO)cc1.
What is the InChIKey of 2-(1-oxidopyridin-1-ium-4-yl)ethanol?
The InChIKey is KHWDJHDPBSIONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c9-6-3-7-1-4-8(10)5-2-7/h1-2,4-5,9H,3,6H2.
What are the key properties of 2-(1-oxidopyridin-1-ium-4-yl)ethanol?
2-(1-oxidopyridin-1-ium-4-yl)ethanol has a molecular weight of 139.15 g/mol, XLogP of -0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxidopyridin-1-ium-4-yl)ethanol is sourced from PubChem (CID 19757841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).