2-(4-methylphenyl)pyridin-1-ium-3-ol chloride

C12H12ClNO — CID 2827979

IUPAC2-(4-methylphenyl)pyridin-1-ium-3-ol chloride
SMILESCc1ccc(-c2[nH+]cccc2O)cc1.[Cl-]
InChIInChI=1S/C12H11NO.ClH/c1-9-4-6-10(7-5-9)12-11(14)3-2-8-13-12;/h2-8,14H,1H3;1H
InChIKeyYSBPKMQOLLEHOB-UHFFFAOYSA-N
MW221.69 g/mol
LogP-0.81
Rot. Bonds1

About 2-(4-methylphenyl)pyridin-1-ium-3-ol chloride

2-(4-methylphenyl)pyridin-1-ium-3-ol chloride (PubChem CID 2827979) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 2-(4-methylphenyl)pyridin-1-ium-3-ol chloride.

Molecular Properties

Compound Name2-(4-methylphenyl)pyridin-1-ium-3-ol chloride
PubChem CID2827979
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name2-(4-methylphenyl)pyridin-1-ium-3-ol chloride
SMILESCc1ccc(-c2[nH+]cccc2O)cc1.[Cl-]
InChIInChI=1S/C12H11NO.ClH/c1-9-4-6-10(7-5-9)12-11(14)3-2-8-13-12;/h2-8,14H,1H3;1H
InChIKeyYSBPKMQOLLEHOB-UHFFFAOYSA-N
XLogP-0.81
TPSA34.37 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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Alpha-(2-pyridylmethylene)-O-cresol
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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)pyridin-1-ium-3-ol chloride?
The IUPAC name of 2-(4-methylphenyl)pyridin-1-ium-3-ol chloride (CID 2827979) is 2-(4-methylphenyl)pyridin-1-ium-3-ol chloride.
What is the SMILES notation for 2-(4-methylphenyl)pyridin-1-ium-3-ol chloride?
The canonical SMILES for 2-(4-methylphenyl)pyridin-1-ium-3-ol chloride is Cc1ccc(-c2[nH+]cccc2O)cc1.[Cl-].
What is the InChIKey of 2-(4-methylphenyl)pyridin-1-ium-3-ol chloride?
The InChIKey is YSBPKMQOLLEHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO.ClH/c1-9-4-6-10(7-5-9)12-11(14)3-2-8-13-12;/h2-8,14H,1H3;1H.
What are the key properties of 2-(4-methylphenyl)pyridin-1-ium-3-ol chloride?
2-(4-methylphenyl)pyridin-1-ium-3-ol chloride has a molecular weight of 221.69 g/mol, XLogP of -0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)pyridin-1-ium-3-ol chloride is sourced from PubChem (CID 2827979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).