1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid chloride

C7H12ClNO2 — CID 22368

IUPAC1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid chloride
SMILESC[NH+]1CCC=C(C(=O)O)C1.[Cl-]
InChIInChI=1S/C7H11NO2.ClH/c1-8-4-2-3-6(5-8)7(9)10;/h3H,2,4-5H2,1H3,(H,9,10);1H
InChIKeyPIVDNPNYIBGXPL-UHFFFAOYSA-N
MW177.63 g/mol
LogP-4.08
Rot. Bonds1

About 1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid chloride

1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid chloride (PubChem CID 22368) has the molecular formula C7H12ClNO2 and a molecular weight of 177.63 g/mol. Its IUPAC name is 1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid chloride.

Molecular Properties

Compound Name1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid chloride
PubChem CID22368
Molecular FormulaC7H12ClNO2
Molecular Weight177.63 g/mol
Exact Mass177.06
IUPAC Name1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid chloride
SMILESC[NH+]1CCC=C(C(=O)O)C1.[Cl-]
InChIInChI=1S/C7H11NO2.ClH/c1-8-4-2-3-6(5-8)7(9)10;/h3H,2,4-5H2,1H3,(H,9,10);1H
InChIKeyPIVDNPNYIBGXPL-UHFFFAOYSA-N
XLogP-4.08
TPSA41.74 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 5-4.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid 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

Guvacine
CID 3532
Isoguvacine Hydrochloride
CID 155107
Arecaidine
CID 10355
Guvacine Hydrochloride
CID 11957555
Norarecoline Hydrochloride
CID 201540
Arecaidine hydrochloride
CID 12305194
Arecaidine hydrobromide
CID 201453
CID 6971195
CID 6971195
2-methyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid
CID 15125944
2-Methyl-1,2,3,6-tetrahydropyridine-5-carboxylic acid
CID 15696614
5-methyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid
CID 15125946
2-Propyl-1,2,3,6-tetrahydropyridine-5-carboxylic acid;hydrochloride
CID 49860455

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid chloride?
The IUPAC name of 1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid chloride (CID 22368) is 1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid chloride.
What is the SMILES notation for 1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid chloride?
The canonical SMILES for 1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid chloride is C[NH+]1CCC=C(C(=O)O)C1.[Cl-].
What is the InChIKey of 1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid chloride?
The InChIKey is PIVDNPNYIBGXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2.ClH/c1-8-4-2-3-6(5-8)7(9)10;/h3H,2,4-5H2,1H3,(H,9,10);1H.
What are the key properties of 1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid chloride?
1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid chloride has a molecular weight of 177.63 g/mol, XLogP of -4.08, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid chloride is sourced from PubChem (CID 22368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).