pyridin-1-ium-1-yl acetate chloride

C7H8ClNO2 — CID 12691280

IUPACpyridin-1-ium-1-yl acetate chloride
SMILESCC(=O)O[n+]1ccccc1.[Cl-]
InChIInChI=1S/C7H8NO2.ClH/c1-7(9)10-8-5-3-2-4-6-8;/h2-6H,1H3;1H/q+1;/p-1
InChIKeyZAFGMDRIYURPHX-UHFFFAOYSA-M
MW173.60 g/mol
LogP-3.05
Rot. Bonds1

About pyridin-1-ium-1-yl acetate chloride

pyridin-1-ium-1-yl acetate chloride (PubChem CID 12691280) has the molecular formula C7H8ClNO2 and a molecular weight of 173.60 g/mol. Its IUPAC name is pyridin-1-ium-1-yl acetate chloride.

Molecular Properties

Compound Namepyridin-1-ium-1-yl acetate chloride
PubChem CID12691280
Molecular FormulaC7H8ClNO2
Molecular Weight173.60 g/mol
Exact Mass173.02
IUPAC Namepyridin-1-ium-1-yl acetate chloride
SMILESCC(=O)O[n+]1ccccc1.[Cl-]
InChIInChI=1S/C7H8NO2.ClH/c1-7(9)10-8-5-3-2-4-6-8;/h2-6H,1H3;1H/q+1;/p-1
InChIKeyZAFGMDRIYURPHX-UHFFFAOYSA-M
XLogP-3.05
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.60
LogP ≤ 5-3.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 pyridin-1-ium-1-yl acetate chloride?
The IUPAC name of pyridin-1-ium-1-yl acetate chloride (CID 12691280) is pyridin-1-ium-1-yl acetate chloride.
What is the SMILES notation for pyridin-1-ium-1-yl acetate chloride?
The canonical SMILES for pyridin-1-ium-1-yl acetate chloride is CC(=O)O[n+]1ccccc1.[Cl-].
What is the InChIKey of pyridin-1-ium-1-yl acetate chloride?
The InChIKey is ZAFGMDRIYURPHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8NO2.ClH/c1-7(9)10-8-5-3-2-4-6-8;/h2-6H,1H3;1H/q+1;/p-1.
What are the key properties of pyridin-1-ium-1-yl acetate chloride?
pyridin-1-ium-1-yl acetate chloride has a molecular weight of 173.60 g/mol, XLogP of -3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-1-ium-1-yl acetate chloride is sourced from PubChem (CID 12691280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).