methyl 1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride

C7H12ClNO2 — CID 135006405

IUPACmethyl 1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride
SMILESCOC(=O)C1CC=CC[NH2+]1.[Cl-]
InChIInChI=1S/C7H11NO2.ClH/c1-10-7(9)6-4-2-3-5-8-6;/h2-3,6,8H,4-5H2,1H3;1H
InChIKeyKZPKBZYGIQOCKQ-UHFFFAOYSA-N
MW177.63 g/mol
LogP-3.94
Rot. Bonds1

About methyl 1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride

methyl 1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride (PubChem CID 135006405) has the molecular formula C7H12ClNO2 and a molecular weight of 177.63 g/mol. Its IUPAC name is methyl 1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride.

Molecular Properties

Compound Namemethyl 1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride
PubChem CID135006405
Molecular FormulaC7H12ClNO2
Molecular Weight177.63 g/mol
Exact Mass177.06
IUPAC Namemethyl 1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride
SMILESCOC(=O)C1CC=CC[NH2+]1.[Cl-]
InChIInChI=1S/C7H11NO2.ClH/c1-10-7(9)6-4-2-3-5-8-6;/h2-3,6,8H,4-5H2,1H3;1H
InChIKeyKZPKBZYGIQOCKQ-UHFFFAOYSA-N
XLogP-3.94
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 5-3.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride?
The IUPAC name of methyl 1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride (CID 135006405) is methyl 1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride.
What is the SMILES notation for methyl 1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride?
The canonical SMILES for methyl 1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride is COC(=O)C1CC=CC[NH2+]1.[Cl-].
What is the InChIKey of methyl 1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride?
The InChIKey is KZPKBZYGIQOCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2.ClH/c1-10-7(9)6-4-2-3-5-8-6;/h2-3,6,8H,4-5H2,1H3;1H.
What are the key properties of methyl 1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride?
methyl 1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride has a molecular weight of 177.63 g/mol, XLogP of -3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride is sourced from PubChem (CID 135006405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).