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

C16H13NO4 — CID 2860220

IUPAC4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H13NO4/c18-15-13-8-1-2-9(5-8)14(13)16(19)17(15)10-3-4-11-12(6-10)21-7-20-11/h1-4,6,8-9,13-14H,5,7H2
InChIKeyDPQRPCLAEIJYJM-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.73
Rot. Bonds1

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

4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 2860220) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID2860220
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H13NO4/c18-15-13-8-1-2-9(5-8)14(13)16(19)17(15)10-3-4-11-12(6-10)21-7-20-11/h1-4,6,8-9,13-14H,5,7H2
InChIKeyDPQRPCLAEIJYJM-UHFFFAOYSA-N
XLogP1.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 2860220) is 4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is DPQRPCLAEIJYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c18-15-13-8-1-2-9(5-8)14(13)16(19)17(15)10-3-4-11-12(6-10)21-7-20-11/h1-4,6,8-9,13-14H,5,7H2.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 283.28 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 2860220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).