2-(hydroxymethyl)pyridin-1-ium-3-ol chloride

C6H8ClNO2 — CID 139081847

IUPAC2-(hydroxymethyl)pyridin-1-ium-3-ol chloride
SMILESOCc1[nH+]cccc1O.[Cl-]
InChIInChI=1S/C6H7NO2.ClH/c8-4-5-6(9)2-1-3-7-5;/h1-3,8-9H,4H2;1H
InChIKeySKVRYQUMKJQZFN-UHFFFAOYSA-N
MW161.59 g/mol
LogP-3.30
Rot. Bonds1

About 2-(hydroxymethyl)pyridin-1-ium-3-ol chloride

2-(hydroxymethyl)pyridin-1-ium-3-ol chloride (PubChem CID 139081847) has the molecular formula C6H8ClNO2 and a molecular weight of 161.59 g/mol. Its IUPAC name is 2-(hydroxymethyl)pyridin-1-ium-3-ol chloride.

Molecular Properties

Compound Name2-(hydroxymethyl)pyridin-1-ium-3-ol chloride
PubChem CID139081847
Molecular FormulaC6H8ClNO2
Molecular Weight161.59 g/mol
Exact Mass161.02
IUPAC Name2-(hydroxymethyl)pyridin-1-ium-3-ol chloride
SMILESOCc1[nH+]cccc1O.[Cl-]
InChIInChI=1S/C6H7NO2.ClH/c8-4-5-6(9)2-1-3-7-5;/h1-3,8-9H,4H2;1H
InChIKeySKVRYQUMKJQZFN-UHFFFAOYSA-N
XLogP-3.30
TPSA54.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.59
LogP ≤ 5-3.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)pyridin-1-ium-3-ol chloride?
The IUPAC name of 2-(hydroxymethyl)pyridin-1-ium-3-ol chloride (CID 139081847) is 2-(hydroxymethyl)pyridin-1-ium-3-ol chloride.
What is the SMILES notation for 2-(hydroxymethyl)pyridin-1-ium-3-ol chloride?
The canonical SMILES for 2-(hydroxymethyl)pyridin-1-ium-3-ol chloride is OCc1[nH+]cccc1O.[Cl-].
What is the InChIKey of 2-(hydroxymethyl)pyridin-1-ium-3-ol chloride?
The InChIKey is SKVRYQUMKJQZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2.ClH/c8-4-5-6(9)2-1-3-7-5;/h1-3,8-9H,4H2;1H.
What are the key properties of 2-(hydroxymethyl)pyridin-1-ium-3-ol chloride?
2-(hydroxymethyl)pyridin-1-ium-3-ol chloride has a molecular weight of 161.59 g/mol, XLogP of -3.30, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)pyridin-1-ium-3-ol chloride is sourced from PubChem (CID 139081847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).