2-(3H-pyridin-1-ium-4-yl)ethanol

C7H10NO+ — CID 57211532

IUPAC2-(3H-pyridin-1-ium-4-yl)ethanol
SMILESOCCC1=CC=[N+]=CC1
InChIInChI=1S/C7H10NO/c9-6-3-7-1-4-8-5-2-7/h1,4-5,9H,2-3,6H2/q+1
InChIKeyPWSOWXRRIRRHTO-UHFFFAOYSA-N
MW124.16 g/mol
LogP-0.09
Rot. Bonds2

About 2-(3H-pyridin-1-ium-4-yl)ethanol

2-(3H-pyridin-1-ium-4-yl)ethanol (PubChem CID 57211532) has the molecular formula C7H10NO+ and a molecular weight of 124.16 g/mol. Its IUPAC name is 2-(3H-pyridin-1-ium-4-yl)ethanol.

Molecular Properties

Compound Name2-(3H-pyridin-1-ium-4-yl)ethanol
PubChem CID57211532
Molecular FormulaC7H10NO+
Molecular Weight124.16 g/mol
Exact Mass124.08
IUPAC Name2-(3H-pyridin-1-ium-4-yl)ethanol
SMILESOCCC1=CC=[N+]=CC1
InChIInChI=1S/C7H10NO/c9-6-3-7-1-4-8-5-2-7/h1,4-5,9H,2-3,6H2/q+1
InChIKeyPWSOWXRRIRRHTO-UHFFFAOYSA-N
XLogP-0.09
TPSA34.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.16
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-(3H-pyridin-1-ium-4-yl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3H-pyridin-1-ium-5-ylmethanol
CID 57006838
3H-pyridin-1-ium-4-ylmethanol
CID 57207297
2-(3H-pyridin-1-ium-5-yl)ethanol
CID 57276430
(2R)-5-ethyl-2,3-dihydropyridin-2-ol
CID 88998011
4-Methyl-6-methyliminohex-4-en-1-ol
CID 123229373
5-Ethyl-2,3-dihydropyridin-2-ol
CID 123283874
(5-Methyl-2,3-dihydropyridin-3-yl)methanol
CID 145467936
2-(2H-pyrrol-4-yl)ethanol
CID 159166128

Frequently Asked Questions

What is the IUPAC name of 2-(3H-pyridin-1-ium-4-yl)ethanol?
The IUPAC name of 2-(3H-pyridin-1-ium-4-yl)ethanol (CID 57211532) is 2-(3H-pyridin-1-ium-4-yl)ethanol.
What is the SMILES notation for 2-(3H-pyridin-1-ium-4-yl)ethanol?
The canonical SMILES for 2-(3H-pyridin-1-ium-4-yl)ethanol is OCCC1=CC=[N+]=CC1.
What is the InChIKey of 2-(3H-pyridin-1-ium-4-yl)ethanol?
The InChIKey is PWSOWXRRIRRHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10NO/c9-6-3-7-1-4-8-5-2-7/h1,4-5,9H,2-3,6H2/q+1.
What are the key properties of 2-(3H-pyridin-1-ium-4-yl)ethanol?
2-(3H-pyridin-1-ium-4-yl)ethanol has a molecular weight of 124.16 g/mol, XLogP of -0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-pyridin-1-ium-4-yl)ethanol is sourced from PubChem (CID 57211532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).