ethyl 4-methyl-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride

C9H16ClNO2 — CID 10998165

IUPACethyl 4-methyl-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride
SMILESCCOC(=O)C1CC(C)=CC[NH2+]1.[Cl-]
InChIInChI=1S/C9H15NO2.ClH/c1-3-12-9(11)8-6-7(2)4-5-10-8;/h4,8,10H,3,5-6H2,1-2H3;1H
InChIKeyGCTSIGJWCXAODO-UHFFFAOYSA-N
MW205.69 g/mol
LogP-3.16
Rot. Bonds2

About ethyl 4-methyl-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride

ethyl 4-methyl-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride (PubChem CID 10998165) has the molecular formula C9H16ClNO2 and a molecular weight of 205.69 g/mol. Its IUPAC name is ethyl 4-methyl-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride.

Molecular Properties

Compound Nameethyl 4-methyl-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride
PubChem CID10998165
Molecular FormulaC9H16ClNO2
Molecular Weight205.69 g/mol
Exact Mass205.09
IUPAC Nameethyl 4-methyl-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride
SMILESCCOC(=O)C1CC(C)=CC[NH2+]1.[Cl-]
InChIInChI=1S/C9H15NO2.ClH/c1-3-12-9(11)8-6-7(2)4-5-10-8;/h4,8,10H,3,5-6H2,1-2H3;1H
InChIKeyGCTSIGJWCXAODO-UHFFFAOYSA-N
XLogP-3.16
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.69
LogP ≤ 5-3.16
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 ethyl 4-methyl-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride?
The IUPAC name of ethyl 4-methyl-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride (CID 10998165) is ethyl 4-methyl-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride.
What is the SMILES notation for ethyl 4-methyl-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride?
The canonical SMILES for ethyl 4-methyl-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride is CCOC(=O)C1CC(C)=CC[NH2+]1.[Cl-].
What is the InChIKey of ethyl 4-methyl-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride?
The InChIKey is GCTSIGJWCXAODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2.ClH/c1-3-12-9(11)8-6-7(2)4-5-10-8;/h4,8,10H,3,5-6H2,1-2H3;1H.
What are the key properties of ethyl 4-methyl-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride?
ethyl 4-methyl-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride has a molecular weight of 205.69 g/mol, XLogP of -3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate chloride is sourced from PubChem (CID 10998165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).