2-(1-methylpiperidin-1-ium-4-ylidene)acetate

C8H13NO2 — CID 7219884

IUPAC2-(1-methylpiperidin-1-ium-4-ylidene)acetate
SMILESC[NH+]1CCC(=CC(=O)[O-])CC1
InChIInChI=1S/C8H13NO2/c1-9-4-2-7(3-5-9)6-8(10)11/h6H,2-5H2,1H3,(H,10,11)
InChIKeyFSANUZUEUHEXEH-UHFFFAOYSA-N
MW155.20 g/mol
LogP-2.03
Rot. Bonds1

About 2-(1-methylpiperidin-1-ium-4-ylidene)acetate

2-(1-methylpiperidin-1-ium-4-ylidene)acetate (PubChem CID 7219884) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 2-(1-methylpiperidin-1-ium-4-ylidene)acetate.

Molecular Properties

Compound Name2-(1-methylpiperidin-1-ium-4-ylidene)acetate
PubChem CID7219884
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name2-(1-methylpiperidin-1-ium-4-ylidene)acetate
SMILESC[NH+]1CCC(=CC(=O)[O-])CC1
InChIInChI=1S/C8H13NO2/c1-9-4-2-7(3-5-9)6-8(10)11/h6H,2-5H2,1H3,(H,10,11)
InChIKeyFSANUZUEUHEXEH-UHFFFAOYSA-N
XLogP-2.03
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 5-2.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-1-ium-4-ylidene)acetate?
The IUPAC name of 2-(1-methylpiperidin-1-ium-4-ylidene)acetate (CID 7219884) is 2-(1-methylpiperidin-1-ium-4-ylidene)acetate.
What is the SMILES notation for 2-(1-methylpiperidin-1-ium-4-ylidene)acetate?
The canonical SMILES for 2-(1-methylpiperidin-1-ium-4-ylidene)acetate is C[NH+]1CCC(=CC(=O)[O-])CC1.
What is the InChIKey of 2-(1-methylpiperidin-1-ium-4-ylidene)acetate?
The InChIKey is FSANUZUEUHEXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-9-4-2-7(3-5-9)6-8(10)11/h6H,2-5H2,1H3,(H,10,11).
What are the key properties of 2-(1-methylpiperidin-1-ium-4-ylidene)acetate?
2-(1-methylpiperidin-1-ium-4-ylidene)acetate has a molecular weight of 155.20 g/mol, XLogP of -2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-1-ium-4-ylidene)acetate is sourced from PubChem (CID 7219884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).