3H-pyridin-1-ium-5-ylmethanol

C6H8NO+ — CID 57006838

IUPAC3H-pyridin-1-ium-5-ylmethanol
SMILESOCC1=CCC=[N+]=C1
InChIInChI=1S/C6H8NO/c8-5-6-2-1-3-7-4-6/h2-4,8H,1,5H2/q+1
InChIKeyZCQRADHARXZMPT-UHFFFAOYSA-N
MW110.14 g/mol
LogP-0.48
Rot. Bonds1

About 3H-pyridin-1-ium-5-ylmethanol

3H-pyridin-1-ium-5-ylmethanol (PubChem CID 57006838) has the molecular formula C6H8NO+ and a molecular weight of 110.14 g/mol. Its IUPAC name is 3H-pyridin-1-ium-5-ylmethanol.

Molecular Properties

Compound Name3H-pyridin-1-ium-5-ylmethanol
PubChem CID57006838
Molecular FormulaC6H8NO+
Molecular Weight110.14 g/mol
Exact Mass110.06
IUPAC Name3H-pyridin-1-ium-5-ylmethanol
SMILESOCC1=CCC=[N+]=C1
InChIInChI=1S/C6H8NO/c8-5-6-2-1-3-7-4-6/h2-4,8H,1,5H2/q+1
InChIKeyZCQRADHARXZMPT-UHFFFAOYSA-N
XLogP-0.48
TPSA34.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.14
LogP ≤ 5-0.48
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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Related Compounds

2,5-Dihydropyridin-2-ol
CID 57131064
3H-pyridin-1-ium-4-ylmethanol
CID 57207297
2-(3H-pyridin-1-ium-4-yl)ethanol
CID 57211532
2-(3H-pyridin-1-ium-5-yl)ethanol
CID 57276430
5-(hydroxymethyl)-3-methyl-2H-pyridin-3-ol
CID 68133145
(2R)-5-ethyl-2,3-dihydropyridin-2-ol
CID 88998011
(E)-2-(methyliminomethyl)pent-2-en-1-ol
CID 89029220
(E)-2-(methyliminomethyl)but-2-en-1-ol
CID 89088085
(2-Methyl-2,3-dihydropyridin-5-yl)methanol
CID 89130190
1-(2,3-Dihydropyridin-5-yl)propan-1-ol
CID 89150639
(2-methyl-2H-pyrrol-4-yl)methanol
CID 89319849
1-(2,3-Dihydropyridin-5-yl)but-3-en-1-ol
CID 121327394

Frequently Asked Questions

What is the IUPAC name of 3H-pyridin-1-ium-5-ylmethanol?
The IUPAC name of 3H-pyridin-1-ium-5-ylmethanol (CID 57006838) is 3H-pyridin-1-ium-5-ylmethanol.
What is the SMILES notation for 3H-pyridin-1-ium-5-ylmethanol?
The canonical SMILES for 3H-pyridin-1-ium-5-ylmethanol is OCC1=CCC=[N+]=C1.
What is the InChIKey of 3H-pyridin-1-ium-5-ylmethanol?
The InChIKey is ZCQRADHARXZMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8NO/c8-5-6-2-1-3-7-4-6/h2-4,8H,1,5H2/q+1.
What are the key properties of 3H-pyridin-1-ium-5-ylmethanol?
3H-pyridin-1-ium-5-ylmethanol has a molecular weight of 110.14 g/mol, XLogP of -0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-pyridin-1-ium-5-ylmethanol is sourced from PubChem (CID 57006838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).