2-(1-methylpiperidin-1-ium-1-yl)acetic acid chloride

C8H16ClNO2 — CID 71357279

IUPAC2-(1-methylpiperidin-1-ium-1-yl)acetic acid chloride
SMILESC[N+]1(CC(=O)O)CCCCC1.[Cl-]
InChIInChI=1S/C8H15NO2.ClH/c1-9(7-8(10)11)5-3-2-4-6-9;/h2-7H2,1H3;1H
InChIKeyLCEGWLIAMZQUOP-UHFFFAOYSA-N
MW193.67 g/mol
LogP-2.29
Rot. Bonds2

About 2-(1-methylpiperidin-1-ium-1-yl)acetic acid chloride

2-(1-methylpiperidin-1-ium-1-yl)acetic acid chloride (PubChem CID 71357279) has the molecular formula C8H16ClNO2 and a molecular weight of 193.67 g/mol. Its IUPAC name is 2-(1-methylpiperidin-1-ium-1-yl)acetic acid chloride.

Molecular Properties

Compound Name2-(1-methylpiperidin-1-ium-1-yl)acetic acid chloride
PubChem CID71357279
Molecular FormulaC8H16ClNO2
Molecular Weight193.67 g/mol
Exact Mass193.09
IUPAC Name2-(1-methylpiperidin-1-ium-1-yl)acetic acid chloride
SMILESC[N+]1(CC(=O)O)CCCCC1.[Cl-]
InChIInChI=1S/C8H15NO2.ClH/c1-9(7-8(10)11)5-3-2-4-6-9;/h2-7H2,1H3;1H
InChIKeyLCEGWLIAMZQUOP-UHFFFAOYSA-N
XLogP-2.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.67
LogP ≤ 5-2.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)acetic acid chloride?
The IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)acetic acid chloride (CID 71357279) is 2-(1-methylpiperidin-1-ium-1-yl)acetic acid chloride.
What is the SMILES notation for 2-(1-methylpiperidin-1-ium-1-yl)acetic acid chloride?
The canonical SMILES for 2-(1-methylpiperidin-1-ium-1-yl)acetic acid chloride is C[N+]1(CC(=O)O)CCCCC1.[Cl-].
What is the InChIKey of 2-(1-methylpiperidin-1-ium-1-yl)acetic acid chloride?
The InChIKey is LCEGWLIAMZQUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.ClH/c1-9(7-8(10)11)5-3-2-4-6-9;/h2-7H2,1H3;1H.
What are the key properties of 2-(1-methylpiperidin-1-ium-1-yl)acetic acid chloride?
2-(1-methylpiperidin-1-ium-1-yl)acetic acid chloride has a molecular weight of 193.67 g/mol, XLogP of -2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-1-ium-1-yl)acetic acid chloride is sourced from PubChem (CID 71357279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).