2-pyridin-1-ium-1-ylethyl acetate chloride

C9H12ClNO2 — CID 23336898

IUPAC2-pyridin-1-ium-1-ylethyl acetate chloride
SMILESCC(=O)OCC[n+]1ccccc1.[Cl-]
InChIInChI=1S/C9H12NO2.ClH/c1-9(11)12-8-7-10-5-3-2-4-6-10;/h2-6H,7-8H2,1H3;1H/q+1;/p-1
InChIKeyPIMBOUPAGDOJES-UHFFFAOYSA-M
MW201.65 g/mol
LogP-2.46
Rot. Bonds3

About 2-pyridin-1-ium-1-ylethyl acetate chloride

2-pyridin-1-ium-1-ylethyl acetate chloride (PubChem CID 23336898) has the molecular formula C9H12ClNO2 and a molecular weight of 201.65 g/mol. Its IUPAC name is 2-pyridin-1-ium-1-ylethyl acetate chloride.

Molecular Properties

Compound Name2-pyridin-1-ium-1-ylethyl acetate chloride
PubChem CID23336898
Molecular FormulaC9H12ClNO2
Molecular Weight201.65 g/mol
Exact Mass201.06
IUPAC Name2-pyridin-1-ium-1-ylethyl acetate chloride
SMILESCC(=O)OCC[n+]1ccccc1.[Cl-]
InChIInChI=1S/C9H12NO2.ClH/c1-9(11)12-8-7-10-5-3-2-4-6-10;/h2-6H,7-8H2,1H3;1H/q+1;/p-1
InChIKeyPIMBOUPAGDOJES-UHFFFAOYSA-M
XLogP-2.46
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.65
LogP ≤ 5-2.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-pyridin-1-ium-1-ylethyl acetate chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methoxyethyl)pyridin-1-ium chloride
CID 15355439
acetic acid;2-acetyloxyethyl acetate;azane
CID 18969564
2-[4-[1-(2-phenylmethoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-methylprop-2-enoate
CID 20607694
2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl acetate
CID 3657877
acetic acid;1-ethylpyridin-1-ium;formic acid
CID 175559177
propyl acetate;yttrium
CID 147207265
(3-amino-3-oxopropyl) acetate
CID 19981550
2-[1-(2-acetyloxyethyl)triazirin-1-ium-1-yl]ethyl acetate;benzene
CID 21297812
2-phenylethyl acetate
CID 7654
methyl 2-propylpentanoate;1-propylpyridin-1-ium
CID 161205802
1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium bromide
CID 10468084
11-acetyloxyundecyl acetate
CID 87784419

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-1-ium-1-ylethyl acetate chloride?
The IUPAC name of 2-pyridin-1-ium-1-ylethyl acetate chloride (CID 23336898) is 2-pyridin-1-ium-1-ylethyl acetate chloride.
What is the SMILES notation for 2-pyridin-1-ium-1-ylethyl acetate chloride?
The canonical SMILES for 2-pyridin-1-ium-1-ylethyl acetate chloride is CC(=O)OCC[n+]1ccccc1.[Cl-].
What is the InChIKey of 2-pyridin-1-ium-1-ylethyl acetate chloride?
The InChIKey is PIMBOUPAGDOJES-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12NO2.ClH/c1-9(11)12-8-7-10-5-3-2-4-6-10;/h2-6H,7-8H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-pyridin-1-ium-1-ylethyl acetate chloride?
2-pyridin-1-ium-1-ylethyl acetate chloride has a molecular weight of 201.65 g/mol, XLogP of -2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-1-ium-1-ylethyl acetate chloride is sourced from PubChem (CID 23336898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).