2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl-trimethylazanium chloride

C14H21ClN2O2 — CID 69285326

IUPAC2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl-trimethylazanium chloride
SMILESC[N+](C)(C)CCN1C(=O)C2C3C=CC(C3)C2C1=O.[Cl-]
InChIInChI=1S/C14H21N2O2.ClH/c1-16(2,3)7-6-15-13(17)11-9-4-5-10(8-9)12(11)14(15)18;/h4-5,9-12H,6-8H2,1-3H3;1H/q+1;/p-1
InChIKeyNUEGWDAEIZGLEH-UHFFFAOYSA-M
MW284.79 g/mol
LogP-2.50
Rot. Bonds3

About 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl-trimethylazanium chloride

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl-trimethylazanium chloride (PubChem CID 69285326) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl-trimethylazanium chloride.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl-trimethylazanium chloride
PubChem CID69285326
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl-trimethylazanium chloride
SMILESC[N+](C)(C)CCN1C(=O)C2C3C=CC(C3)C2C1=O.[Cl-]
InChIInChI=1S/C14H21N2O2.ClH/c1-16(2,3)7-6-15-13(17)11-9-4-5-10(8-9)12(11)14(15)18;/h4-5,9-12H,6-8H2,1-3H3;1H/q+1;/p-1
InChIKeyNUEGWDAEIZGLEH-UHFFFAOYSA-M
XLogP-2.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 5-2.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl-trimethylazanium chloride?
The IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl-trimethylazanium chloride (CID 69285326) is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl-trimethylazanium chloride.
What is the SMILES notation for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl-trimethylazanium chloride?
The canonical SMILES for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl-trimethylazanium chloride is C[N+](C)(C)CCN1C(=O)C2C3C=CC(C3)C2C1=O.[Cl-].
What is the InChIKey of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl-trimethylazanium chloride?
The InChIKey is NUEGWDAEIZGLEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21N2O2.ClH/c1-16(2,3)7-6-15-13(17)11-9-4-5-10(8-9)12(11)14(15)18;/h4-5,9-12H,6-8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl-trimethylazanium chloride?
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl-trimethylazanium chloride has a molecular weight of 284.79 g/mol, XLogP of -2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl-trimethylazanium chloride is sourced from PubChem (CID 69285326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).