4-propyl-2-oxa-9-azatricyclo[5.3.0.01,3]deca-3,5-diene-8,10-dione

C11H11NO3 — CID 87358435

IUPAC4-propyl-2-oxa-9-azatricyclo[5.3.0.01,3]deca-3,5-diene-8,10-dione
SMILESCCCC1=C2OC23C(=O)NC(=O)C3C=C1
InChIInChI=1S/C11H11NO3/c1-2-3-6-4-5-7-9(13)12-10(14)11(7)8(6)15-11/h4-5,7H,2-3H2,1H3,(H,12,13,14)
InChIKeyFBAKKAWKTUMEIF-UHFFFAOYSA-N
MW205.21 g/mol
LogP0.65
Rot. Bonds2

About 4-propyl-2-oxa-9-azatricyclo[5.3.0.01,3]deca-3,5-diene-8,10-dione

4-propyl-2-oxa-9-azatricyclo[5.3.0.01,3]deca-3,5-diene-8,10-dione (PubChem CID 87358435) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 4-propyl-2-oxa-9-azatricyclo[5.3.0.01,3]deca-3,5-diene-8,10-dione.

Molecular Properties

Compound Name4-propyl-2-oxa-9-azatricyclo[5.3.0.01,3]deca-3,5-diene-8,10-dione
PubChem CID87358435
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name4-propyl-2-oxa-9-azatricyclo[5.3.0.01,3]deca-3,5-diene-8,10-dione
SMILESCCCC1=C2OC23C(=O)NC(=O)C3C=C1
InChIInChI=1S/C11H11NO3/c1-2-3-6-4-5-7-9(13)12-10(14)11(7)8(6)15-11/h4-5,7H,2-3H2,1H3,(H,12,13,14)
InChIKeyFBAKKAWKTUMEIF-UHFFFAOYSA-N
XLogP0.65
TPSA58.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-propyl-2-oxa-9-azatricyclo[5.3.0.01,3]deca-3,5-diene-8,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-propyl-2-oxa-9-azatricyclo[5.3.0.01,3]deca-3,5-diene-8,10-dione?
The IUPAC name of 4-propyl-2-oxa-9-azatricyclo[5.3.0.01,3]deca-3,5-diene-8,10-dione (CID 87358435) is 4-propyl-2-oxa-9-azatricyclo[5.3.0.01,3]deca-3,5-diene-8,10-dione.
What is the SMILES notation for 4-propyl-2-oxa-9-azatricyclo[5.3.0.01,3]deca-3,5-diene-8,10-dione?
The canonical SMILES for 4-propyl-2-oxa-9-azatricyclo[5.3.0.01,3]deca-3,5-diene-8,10-dione is CCCC1=C2OC23C(=O)NC(=O)C3C=C1.
What is the InChIKey of 4-propyl-2-oxa-9-azatricyclo[5.3.0.01,3]deca-3,5-diene-8,10-dione?
The InChIKey is FBAKKAWKTUMEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-2-3-6-4-5-7-9(13)12-10(14)11(7)8(6)15-11/h4-5,7H,2-3H2,1H3,(H,12,13,14).
What are the key properties of 4-propyl-2-oxa-9-azatricyclo[5.3.0.01,3]deca-3,5-diene-8,10-dione?
4-propyl-2-oxa-9-azatricyclo[5.3.0.01,3]deca-3,5-diene-8,10-dione has a molecular weight of 205.21 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2-oxa-9-azatricyclo[5.3.0.01,3]deca-3,5-diene-8,10-dione is sourced from PubChem (CID 87358435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).