4-[2-(cyclohexen-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C17H21NO2 — CID 2908190

IUPAC4-[2-(cyclohexen-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1CCC1=CCCCC1
InChIInChI=1S/C17H21NO2/c19-16-14-12-6-7-13(10-12)15(14)17(20)18(16)9-8-11-4-2-1-3-5-11/h4,6-7,12-15H,1-3,5,8-10H2
InChIKeyIBFHJIIKIQBQFW-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.68
Rot. Bonds3

About 4-[2-(cyclohexen-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[2-(cyclohexen-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 2908190) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-[2-(cyclohexen-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[2-(cyclohexen-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID2908190
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name4-[2-(cyclohexen-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1CCC1=CCCCC1
InChIInChI=1S/C17H21NO2/c19-16-14-12-6-7-13(10-12)15(14)17(20)18(16)9-8-11-4-2-1-3-5-11/h4,6-7,12-15H,1-3,5,8-10H2
InChIKeyIBFHJIIKIQBQFW-UHFFFAOYSA-N
XLogP2.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.68
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclohexen-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[2-(cyclohexen-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 2908190) is 4-[2-(cyclohexen-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[2-(cyclohexen-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[2-(cyclohexen-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1CCC1=CCCCC1.
What is the InChIKey of 4-[2-(cyclohexen-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is IBFHJIIKIQBQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c19-16-14-12-6-7-13(10-12)15(14)17(20)18(16)9-8-11-4-2-1-3-5-11/h4,6-7,12-15H,1-3,5,8-10H2.
What are the key properties of 4-[2-(cyclohexen-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[2-(cyclohexen-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 271.36 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclohexen-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 2908190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).