4-hepta-3,6-dienyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C16H19NO2 — CID 141484777

IUPAC4-hepta-3,6-dienyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=CCC=CCCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C16H19NO2/c1-2-3-4-5-6-9-17-15(18)13-11-7-8-12(10-11)14(13)16(17)19/h2,4-5,7-8,11-14H,1,3,6,9-10H2
InChIKeyVHOJCOBJEHWOCT-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.32
Rot. Bonds5

About 4-hepta-3,6-dienyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-hepta-3,6-dienyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 141484777) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 4-hepta-3,6-dienyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-hepta-3,6-dienyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID141484777
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name4-hepta-3,6-dienyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=CCC=CCCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C16H19NO2/c1-2-3-4-5-6-9-17-15(18)13-11-7-8-12(10-11)14(13)16(17)19/h2,4-5,7-8,11-14H,1,3,6,9-10H2
InChIKeyVHOJCOBJEHWOCT-UHFFFAOYSA-N
XLogP2.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.32
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-hepta-3,6-dienyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-hepta-3,6-dienyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 141484777) is 4-hepta-3,6-dienyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-hepta-3,6-dienyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-hepta-3,6-dienyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C=CCC=CCCN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-hepta-3,6-dienyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is VHOJCOBJEHWOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-2-3-4-5-6-9-17-15(18)13-11-7-8-12(10-11)14(13)16(17)19/h2,4-5,7-8,11-14H,1,3,6,9-10H2.
What are the key properties of 4-hepta-3,6-dienyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-hepta-3,6-dienyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 257.33 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hepta-3,6-dienyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 141484777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).