[(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-2(7),4,9-trienylidene)amino] benzoate

C18H13NO3 — CID 6114507

IUPAC[(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-2(7),4,9-trienylidene)amino] benzoate
SMILESO=C1C=C/C(=N\OC(=O)c2ccccc2)C2=C1C1C=CC2C1
InChIInChI=1S/C18H13NO3/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/h1-9,12-13H,10H2/b19-14+
InChIKeyJXLBTDVXGRZFCH-XMHGGMMESA-N
MW291.31 g/mol
LogP2.84
Rot. Bonds2

About [(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-2(7),4,9-trienylidene)amino] benzoate

[(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-2(7),4,9-trienylidene)amino] benzoate (PubChem CID 6114507) has the molecular formula C18H13NO3 and a molecular weight of 291.31 g/mol. Its IUPAC name is [(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-2(7),4,9-trienylidene)amino] benzoate.

Molecular Properties

Compound Name[(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-2(7),4,9-trienylidene)amino] benzoate
PubChem CID6114507
Molecular FormulaC18H13NO3
Molecular Weight291.31 g/mol
Exact Mass291.09
IUPAC Name[(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-2(7),4,9-trienylidene)amino] benzoate
SMILESO=C1C=C/C(=N\OC(=O)c2ccccc2)C2=C1C1C=CC2C1
InChIInChI=1S/C18H13NO3/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/h1-9,12-13H,10H2/b19-14+
InChIKeyJXLBTDVXGRZFCH-XMHGGMMESA-N
XLogP2.84
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-2(7),4,9-trienylidene)amino] benzoate?
The IUPAC name of [(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-2(7),4,9-trienylidene)amino] benzoate (CID 6114507) is [(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-2(7),4,9-trienylidene)amino] benzoate.
What is the SMILES notation for [(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-2(7),4,9-trienylidene)amino] benzoate?
The canonical SMILES for [(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-2(7),4,9-trienylidene)amino] benzoate is O=C1C=C/C(=N\OC(=O)c2ccccc2)C2=C1C1C=CC2C1.
What is the InChIKey of [(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-2(7),4,9-trienylidene)amino] benzoate?
The InChIKey is JXLBTDVXGRZFCH-XMHGGMMESA-N. The full InChI is InChI=1S/C18H13NO3/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/h1-9,12-13H,10H2/b19-14+.
What are the key properties of [(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-2(7),4,9-trienylidene)amino] benzoate?
[(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-2(7),4,9-trienylidene)amino] benzoate has a molecular weight of 291.31 g/mol, XLogP of 2.84, 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-2(7),4,9-trienylidene)amino] benzoate is sourced from PubChem (CID 6114507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).