methyl 2-(6-methyl-1-oxido-2,3,4,5-tetrahydropyridin-1-ium-2-yl)acetate

C9H15NO3 — CID 10679087

IUPACmethyl 2-(6-methyl-1-oxido-2,3,4,5-tetrahydropyridin-1-ium-2-yl)acetate
SMILESCOC(=O)CC1CCCC(C)=[N+]1[O-]
InChIInChI=1S/C9H15NO3/c1-7-4-3-5-8(10(7)12)6-9(11)13-2/h8H,3-6H2,1-2H3
InChIKeyPLGLMAYLUBWJMM-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.07
Rot. Bonds2

About methyl 2-(6-methyl-1-oxido-2,3,4,5-tetrahydropyridin-1-ium-2-yl)acetate

methyl 2-(6-methyl-1-oxido-2,3,4,5-tetrahydropyridin-1-ium-2-yl)acetate (PubChem CID 10679087) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is methyl 2-(6-methyl-1-oxido-2,3,4,5-tetrahydropyridin-1-ium-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-methyl-1-oxido-2,3,4,5-tetrahydropyridin-1-ium-2-yl)acetate
PubChem CID10679087
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namemethyl 2-(6-methyl-1-oxido-2,3,4,5-tetrahydropyridin-1-ium-2-yl)acetate
SMILESCOC(=O)CC1CCCC(C)=[N+]1[O-]
InChIInChI=1S/C9H15NO3/c1-7-4-3-5-8(10(7)12)6-9(11)13-2/h8H,3-6H2,1-2H3
InChIKeyPLGLMAYLUBWJMM-UHFFFAOYSA-N
XLogP1.07
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-methyl-1-oxido-2,3,4,5-tetrahydropyridin-1-ium-2-yl)acetate?
The IUPAC name of methyl 2-(6-methyl-1-oxido-2,3,4,5-tetrahydropyridin-1-ium-2-yl)acetate (CID 10679087) is methyl 2-(6-methyl-1-oxido-2,3,4,5-tetrahydropyridin-1-ium-2-yl)acetate.
What is the SMILES notation for methyl 2-(6-methyl-1-oxido-2,3,4,5-tetrahydropyridin-1-ium-2-yl)acetate?
The canonical SMILES for methyl 2-(6-methyl-1-oxido-2,3,4,5-tetrahydropyridin-1-ium-2-yl)acetate is COC(=O)CC1CCCC(C)=[N+]1[O-].
What is the InChIKey of methyl 2-(6-methyl-1-oxido-2,3,4,5-tetrahydropyridin-1-ium-2-yl)acetate?
The InChIKey is PLGLMAYLUBWJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-7-4-3-5-8(10(7)12)6-9(11)13-2/h8H,3-6H2,1-2H3.
What are the key properties of methyl 2-(6-methyl-1-oxido-2,3,4,5-tetrahydropyridin-1-ium-2-yl)acetate?
methyl 2-(6-methyl-1-oxido-2,3,4,5-tetrahydropyridin-1-ium-2-yl)acetate has a molecular weight of 185.22 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-methyl-1-oxido-2,3,4,5-tetrahydropyridin-1-ium-2-yl)acetate is sourced from PubChem (CID 10679087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).