methyl 1,2,3,6-tetrahydropyridine-6-carboxylate;hydrochloride

C7H12ClNO2 — CID 138990962

IUPACmethyl 1,2,3,6-tetrahydropyridine-6-carboxylate;hydrochloride
SMILESCOC(=O)C1C=CCCN1.Cl
InChIInChI=1S/C7H11NO2.ClH/c1-10-7(9)6-4-2-3-5-8-6;/h2,4,6,8H,3,5H2,1H3;1H
InChIKeyWGLQKEJYXJJYFO-UHFFFAOYSA-N
MW177.63 g/mol
LogP0.50
Rot. Bonds1

About methyl 1,2,3,6-tetrahydropyridine-6-carboxylate;hydrochloride

methyl 1,2,3,6-tetrahydropyridine-6-carboxylate;hydrochloride (PubChem CID 138990962) has the molecular formula C7H12ClNO2 and a molecular weight of 177.63 g/mol. Its IUPAC name is methyl 1,2,3,6-tetrahydropyridine-6-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 1,2,3,6-tetrahydropyridine-6-carboxylate;hydrochloride
PubChem CID138990962
Molecular FormulaC7H12ClNO2
Molecular Weight177.63 g/mol
Exact Mass177.06
IUPAC Namemethyl 1,2,3,6-tetrahydropyridine-6-carboxylate;hydrochloride
SMILESCOC(=O)C1C=CCCN1.Cl
InChIInChI=1S/C7H11NO2.ClH/c1-10-7(9)6-4-2-3-5-8-6;/h2,4,6,8H,3,5H2,1H3;1H
InChIKeyWGLQKEJYXJJYFO-UHFFFAOYSA-N
XLogP0.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 1,2,3,6-tetrahydropyridine-6-carboxylate;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1,2,3,6-tetrahydropyridine-6-carboxylate;hydrochloride?
The IUPAC name of methyl 1,2,3,6-tetrahydropyridine-6-carboxylate;hydrochloride (CID 138990962) is methyl 1,2,3,6-tetrahydropyridine-6-carboxylate;hydrochloride.
What is the SMILES notation for methyl 1,2,3,6-tetrahydropyridine-6-carboxylate;hydrochloride?
The canonical SMILES for methyl 1,2,3,6-tetrahydropyridine-6-carboxylate;hydrochloride is COC(=O)C1C=CCCN1.Cl.
What is the InChIKey of methyl 1,2,3,6-tetrahydropyridine-6-carboxylate;hydrochloride?
The InChIKey is WGLQKEJYXJJYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2.ClH/c1-10-7(9)6-4-2-3-5-8-6;/h2,4,6,8H,3,5H2,1H3;1H.
What are the key properties of methyl 1,2,3,6-tetrahydropyridine-6-carboxylate;hydrochloride?
methyl 1,2,3,6-tetrahydropyridine-6-carboxylate;hydrochloride has a molecular weight of 177.63 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2,3,6-tetrahydropyridine-6-carboxylate;hydrochloride is sourced from PubChem (CID 138990962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).