3H-pyridin-1-ium-3-ol

C5H6NO+ — CID 100937304

IUPAC3H-pyridin-1-ium-3-ol
SMILESOC1C=CC=[N+]=C1
InChIInChI=1S/C5H6NO/c7-5-2-1-3-6-4-5/h1-5,7H/q+1
InChIKeyIWZLLCXDRIHNTQ-UHFFFAOYSA-N
MW96.11 g/mol
LogP-0.87
Rot. Bonds

About 3H-pyridin-1-ium-3-ol

3H-pyridin-1-ium-3-ol (PubChem CID 100937304) has the molecular formula C5H6NO+ and a molecular weight of 96.11 g/mol. Its IUPAC name is 3H-pyridin-1-ium-3-ol.

Molecular Properties

Compound Name3H-pyridin-1-ium-3-ol
PubChem CID100937304
Molecular FormulaC5H6NO+
Molecular Weight96.11 g/mol
Exact Mass96.04
IUPAC Name3H-pyridin-1-ium-3-ol
SMILESOC1C=CC=[N+]=C1
InChIInChI=1S/C5H6NO/c7-5-2-1-3-6-4-5/h1-5,7H/q+1
InChIKeyIWZLLCXDRIHNTQ-UHFFFAOYSA-N
XLogP-0.87
TPSA34.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.11
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3H-pyridin-1-ium-3-ol?
The IUPAC name of 3H-pyridin-1-ium-3-ol (CID 100937304) is 3H-pyridin-1-ium-3-ol.
What is the SMILES notation for 3H-pyridin-1-ium-3-ol?
The canonical SMILES for 3H-pyridin-1-ium-3-ol is OC1C=CC=[N+]=C1.
What is the InChIKey of 3H-pyridin-1-ium-3-ol?
The InChIKey is IWZLLCXDRIHNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6NO/c7-5-2-1-3-6-4-5/h1-5,7H/q+1.
What are the key properties of 3H-pyridin-1-ium-3-ol?
3H-pyridin-1-ium-3-ol has a molecular weight of 96.11 g/mol, XLogP of -0.87, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-pyridin-1-ium-3-ol is sourced from PubChem (CID 100937304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).