4-(1,3-benzodioxol-5-yl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

C18H15NO4 — CID 2859963

IUPAC4-(1,3-benzodioxol-5-yl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1C2C(C(=O)N1c1ccc3c(c1)OCO3)C1C=CC2C12CC2
InChIInChI=1S/C18H15NO4/c20-16-14-10-2-3-11(18(10)5-6-18)15(14)17(21)19(16)9-1-4-12-13(7-9)23-8-22-12/h1-4,7,10-11,14-15H,5-6,8H2
InChIKeyZGPBKMNGWPVKJX-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.12
Rot. Bonds1

About 4-(1,3-benzodioxol-5-yl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

4-(1,3-benzodioxol-5-yl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 2859963) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID2859963
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name4-(1,3-benzodioxol-5-yl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1C2C(C(=O)N1c1ccc3c(c1)OCO3)C1C=CC2C12CC2
InChIInChI=1S/C18H15NO4/c20-16-14-10-2-3-11(18(10)5-6-18)15(14)17(21)19(16)9-1-4-12-13(7-9)23-8-22-12/h1-4,7,10-11,14-15H,5-6,8H2
InChIKeyZGPBKMNGWPVKJX-UHFFFAOYSA-N
XLogP2.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.12
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)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 2859963) is 4-(1,3-benzodioxol-5-yl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is O=C1C2C(C(=O)N1c1ccc3c(c1)OCO3)C1C=CC2C12CC2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is ZGPBKMNGWPVKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c20-16-14-10-2-3-11(18(10)5-6-18)15(14)17(21)19(16)9-1-4-12-13(7-9)23-8-22-12/h1-4,7,10-11,14-15H,5-6,8H2.
What are the key properties of 4-(1,3-benzodioxol-5-yl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
4-(1,3-benzodioxol-5-yl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 309.32 g/mol, XLogP of 2.12, 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)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 2859963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).