4-[2-(dimethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C13H18N2O2 — CID 547574

IUPAC4-[2-(dimethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCN(C)CCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C13H18N2O2/c1-14(2)5-6-15-12(16)10-8-3-4-9(7-8)11(10)13(15)17/h3-4,8-11H,5-7H2,1-2H3
InChIKeySZBYGOAKJVWDOK-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.36
Rot. Bonds3

About 4-[2-(dimethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[2-(dimethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 547574) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID547574
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name4-[2-(dimethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCN(C)CCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C13H18N2O2/c1-14(2)5-6-15-12(16)10-8-3-4-9(7-8)11(10)13(15)17/h3-4,8-11H,5-7H2,1-2H3
InChIKeySZBYGOAKJVWDOK-UHFFFAOYSA-N
XLogP0.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 547574) is 4-[2-(dimethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CN(C)CCN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is SZBYGOAKJVWDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-14(2)5-6-15-12(16)10-8-3-4-9(7-8)11(10)13(15)17/h3-4,8-11H,5-7H2,1-2H3.
What are the key properties of 4-[2-(dimethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[2-(dimethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 234.30 g/mol, XLogP of 0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 547574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).