1-benzylpyridin-1-ium-3-ol chloride

C12H12ClNO — CID 11127855

IUPAC1-benzylpyridin-1-ium-3-ol chloride
SMILESOc1ccc[n+](Cc2ccccc2)c1.[Cl-]
InChIInChI=1S/C12H11NO.ClH/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11;/h1-8,10H,9H2;1H
InChIKeyONNZKJRJNUPXSG-UHFFFAOYSA-N
MW221.69 g/mol
LogP-1.27
Rot. Bonds2

About 1-benzylpyridin-1-ium-3-ol chloride

1-benzylpyridin-1-ium-3-ol chloride (PubChem CID 11127855) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 1-benzylpyridin-1-ium-3-ol chloride.

Molecular Properties

Compound Name1-benzylpyridin-1-ium-3-ol chloride
PubChem CID11127855
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name1-benzylpyridin-1-ium-3-ol chloride
SMILESOc1ccc[n+](Cc2ccccc2)c1.[Cl-]
InChIInChI=1S/C12H11NO.ClH/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11;/h1-8,10H,9H2;1H
InChIKeyONNZKJRJNUPXSG-UHFFFAOYSA-N
XLogP-1.27
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 5-1.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzylpyridin-1-ium-3-ol chloride?
The IUPAC name of 1-benzylpyridin-1-ium-3-ol chloride (CID 11127855) is 1-benzylpyridin-1-ium-3-ol chloride.
What is the SMILES notation for 1-benzylpyridin-1-ium-3-ol chloride?
The canonical SMILES for 1-benzylpyridin-1-ium-3-ol chloride is Oc1ccc[n+](Cc2ccccc2)c1.[Cl-].
What is the InChIKey of 1-benzylpyridin-1-ium-3-ol chloride?
The InChIKey is ONNZKJRJNUPXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO.ClH/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11;/h1-8,10H,9H2;1H.
What are the key properties of 1-benzylpyridin-1-ium-3-ol chloride?
1-benzylpyridin-1-ium-3-ol chloride has a molecular weight of 221.69 g/mol, XLogP of -1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyridin-1-ium-3-ol chloride is sourced from PubChem (CID 11127855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).