1-propyl-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione

C12H15NO2 — CID 57112928

IUPAC1-propyl-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione
SMILESCCCC12CCC(C1)C1=C2C(=O)NC1=O
InChIInChI=1S/C12H15NO2/c1-2-4-12-5-3-7(6-12)8-9(12)11(15)13-10(8)14/h7H,2-6H2,1H3,(H,13,14,15)
InChIKeyZZHFAECYXCADBW-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.54
Rot. Bonds2

About 1-propyl-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione

1-propyl-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione (PubChem CID 57112928) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 1-propyl-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione.

Molecular Properties

Compound Name1-propyl-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione
PubChem CID57112928
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name1-propyl-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione
SMILESCCCC12CCC(C1)C1=C2C(=O)NC1=O
InChIInChI=1S/C12H15NO2/c1-2-4-12-5-3-7(6-12)8-9(12)11(15)13-10(8)14/h7H,2-6H2,1H3,(H,13,14,15)
InChIKeyZZHFAECYXCADBW-UHFFFAOYSA-N
XLogP1.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-propyl-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-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 1-propyl-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione?
The IUPAC name of 1-propyl-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione (CID 57112928) is 1-propyl-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione.
What is the SMILES notation for 1-propyl-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione?
The canonical SMILES for 1-propyl-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione is CCCC12CCC(C1)C1=C2C(=O)NC1=O.
What is the InChIKey of 1-propyl-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione?
The InChIKey is ZZHFAECYXCADBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-4-12-5-3-7(6-12)8-9(12)11(15)13-10(8)14/h7H,2-6H2,1H3,(H,13,14,15).
What are the key properties of 1-propyl-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione?
1-propyl-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione has a molecular weight of 205.26 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione is sourced from PubChem (CID 57112928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).