[(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene)amino] benzoate

C18H15NO3 — CID 15215989

IUPAC[(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene)amino] benzoate
SMILESO=C(O/N=C1\C=CC(=O)C2C3C=CC(C3)C12)c1ccccc1
InChIInChI=1S/C18H15NO3/c20-15-9-8-14(16-12-6-7-13(10-12)17(15)16)19-22-18(21)11-4-2-1-3-5-11/h1-9,12-13,16-17H,10H2/b19-14+
InChIKeyDFUITBRLZQPLSG-XMHGGMMESA-N
MW293.32 g/mol
LogP2.78
Rot. Bonds2

About [(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene)amino] benzoate

[(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene)amino] benzoate (PubChem CID 15215989) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is [(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene)amino] benzoate.

Molecular Properties

Compound Name[(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene)amino] benzoate
PubChem CID15215989
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name[(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene)amino] benzoate
SMILESO=C(O/N=C1\C=CC(=O)C2C3C=CC(C3)C12)c1ccccc1
InChIInChI=1S/C18H15NO3/c20-15-9-8-14(16-12-6-7-13(10-12)17(15)16)19-22-18(21)11-4-2-1-3-5-11/h1-9,12-13,16-17H,10H2/b19-14+
InChIKeyDFUITBRLZQPLSG-XMHGGMMESA-N
XLogP2.78
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene)amino] benzoate 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 [(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene)amino] benzoate?
The IUPAC name of [(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene)amino] benzoate (CID 15215989) is [(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene)amino] benzoate.
What is the SMILES notation for [(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene)amino] benzoate?
The canonical SMILES for [(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene)amino] benzoate is O=C(O/N=C1\C=CC(=O)C2C3C=CC(C3)C12)c1ccccc1.
What is the InChIKey of [(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene)amino] benzoate?
The InChIKey is DFUITBRLZQPLSG-XMHGGMMESA-N. The full InChI is InChI=1S/C18H15NO3/c20-15-9-8-14(16-12-6-7-13(10-12)17(15)16)19-22-18(21)11-4-2-1-3-5-11/h1-9,12-13,16-17H,10H2/b19-14+.
What are the key properties of [(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene)amino] benzoate?
[(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene)amino] benzoate has a molecular weight of 293.32 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene)amino] benzoate is sourced from PubChem (CID 15215989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).