2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-fluorobenzonitrile

C16H11FN2O2 — CID 82683287

IUPAC2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C16H11FN2O2/c17-11-3-4-12(10(6-11)7-18)19-15(20)13-8-1-2-9(5-8)14(13)16(19)21/h1-4,6,8-9,13-14H,5H2
InChIKeyLFJCYQSFDKHEOH-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.01
Rot. Bonds1

About 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-fluorobenzonitrile

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-fluorobenzonitrile (PubChem CID 82683287) has the molecular formula C16H11FN2O2 and a molecular weight of 282.27 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-fluorobenzonitrile
PubChem CID82683287
Molecular FormulaC16H11FN2O2
Molecular Weight282.27 g/mol
Exact Mass282.08
IUPAC Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C16H11FN2O2/c17-11-3-4-12(10(6-11)7-18)19-15(20)13-8-1-2-9(5-8)14(13)16(19)21/h1-4,6,8-9,13-14H,5H2
InChIKeyLFJCYQSFDKHEOH-UHFFFAOYSA-N
XLogP2.01
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-fluorobenzonitrile?
The IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-fluorobenzonitrile (CID 82683287) is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-fluorobenzonitrile?
The canonical SMILES for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-fluorobenzonitrile is N#Cc1cc(F)ccc1N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-fluorobenzonitrile?
The InChIKey is LFJCYQSFDKHEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O2/c17-11-3-4-12(10(6-11)7-18)19-15(20)13-8-1-2-9(5-8)14(13)16(19)21/h1-4,6,8-9,13-14H,5H2.
What are the key properties of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-fluorobenzonitrile?
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-fluorobenzonitrile has a molecular weight of 282.27 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 82683287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).