4-hydroxy-4-pyridin-1-ium-4-ylbutan-2-one chloride

C9H12ClNO2 — CID 2817519

IUPAC4-hydroxy-4-pyridin-1-ium-4-ylbutan-2-one chloride
SMILESCC(=O)CC(O)c1cc[nH+]cc1.[Cl-]
InChIInChI=1S/C9H11NO2.ClH/c1-7(11)6-9(12)8-2-4-10-5-3-8;/h2-5,9,12H,6H2,1H3;1H
InChIKeyHAQADUOTDTYCSC-UHFFFAOYSA-N
MW201.65 g/mol
LogP-2.48
Rot. Bonds3

About 4-hydroxy-4-pyridin-1-ium-4-ylbutan-2-one chloride

4-hydroxy-4-pyridin-1-ium-4-ylbutan-2-one chloride (PubChem CID 2817519) has the molecular formula C9H12ClNO2 and a molecular weight of 201.65 g/mol. Its IUPAC name is 4-hydroxy-4-pyridin-1-ium-4-ylbutan-2-one chloride.

Molecular Properties

Compound Name4-hydroxy-4-pyridin-1-ium-4-ylbutan-2-one chloride
PubChem CID2817519
Molecular FormulaC9H12ClNO2
Molecular Weight201.65 g/mol
Exact Mass201.06
IUPAC Name4-hydroxy-4-pyridin-1-ium-4-ylbutan-2-one chloride
SMILESCC(=O)CC(O)c1cc[nH+]cc1.[Cl-]
InChIInChI=1S/C9H11NO2.ClH/c1-7(11)6-9(12)8-2-4-10-5-3-8;/h2-5,9,12H,6H2,1H3;1H
InChIKeyHAQADUOTDTYCSC-UHFFFAOYSA-N
XLogP-2.48
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.65
LogP ≤ 5-2.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-pyridin-1-ium-4-ylbutan-2-one chloride?
The IUPAC name of 4-hydroxy-4-pyridin-1-ium-4-ylbutan-2-one chloride (CID 2817519) is 4-hydroxy-4-pyridin-1-ium-4-ylbutan-2-one chloride.
What is the SMILES notation for 4-hydroxy-4-pyridin-1-ium-4-ylbutan-2-one chloride?
The canonical SMILES for 4-hydroxy-4-pyridin-1-ium-4-ylbutan-2-one chloride is CC(=O)CC(O)c1cc[nH+]cc1.[Cl-].
What is the InChIKey of 4-hydroxy-4-pyridin-1-ium-4-ylbutan-2-one chloride?
The InChIKey is HAQADUOTDTYCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.ClH/c1-7(11)6-9(12)8-2-4-10-5-3-8;/h2-5,9,12H,6H2,1H3;1H.
What are the key properties of 4-hydroxy-4-pyridin-1-ium-4-ylbutan-2-one chloride?
4-hydroxy-4-pyridin-1-ium-4-ylbutan-2-one chloride has a molecular weight of 201.65 g/mol, XLogP of -2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-pyridin-1-ium-4-ylbutan-2-one chloride is sourced from PubChem (CID 2817519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).