2-(6-oxo-2-tricyclo[3.3.0.03,7]octanylidene)propanedinitrile

C11H8N2O — CID 15429967

IUPAC2-(6-oxo-2-tricyclo[3.3.0.03,7]octanylidene)propanedinitrile
SMILESN#CC(C#N)=C1C2CC3C(=O)C2CC13
InChIInChI=1S/C11H8N2O/c12-3-5(4-13)10-6-1-8-7(10)2-9(6)11(8)14/h6-9H,1-2H2
InChIKeyBVKOCDKOGDLRPR-UHFFFAOYSA-N
MW184.20 g/mol
LogP1.19
Rot. Bonds

About 2-(6-oxo-2-tricyclo[3.3.0.03,7]octanylidene)propanedinitrile

2-(6-oxo-2-tricyclo[3.3.0.03,7]octanylidene)propanedinitrile (PubChem CID 15429967) has the molecular formula C11H8N2O and a molecular weight of 184.20 g/mol. Its IUPAC name is 2-(6-oxo-2-tricyclo[3.3.0.03,7]octanylidene)propanedinitrile.

Molecular Properties

Compound Name2-(6-oxo-2-tricyclo[3.3.0.03,7]octanylidene)propanedinitrile
PubChem CID15429967
Molecular FormulaC11H8N2O
Molecular Weight184.20 g/mol
Exact Mass184.06
IUPAC Name2-(6-oxo-2-tricyclo[3.3.0.03,7]octanylidene)propanedinitrile
SMILESN#CC(C#N)=C1C2CC3C(=O)C2CC13
InChIInChI=1S/C11H8N2O/c12-3-5(4-13)10-6-1-8-7(10)2-9(6)11(8)14/h6-9H,1-2H2
InChIKeyBVKOCDKOGDLRPR-UHFFFAOYSA-N
XLogP1.19
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-oxo-2-tricyclo[3.3.0.03,7]octanylidene)propanedinitrile?
The IUPAC name of 2-(6-oxo-2-tricyclo[3.3.0.03,7]octanylidene)propanedinitrile (CID 15429967) is 2-(6-oxo-2-tricyclo[3.3.0.03,7]octanylidene)propanedinitrile.
What is the SMILES notation for 2-(6-oxo-2-tricyclo[3.3.0.03,7]octanylidene)propanedinitrile?
The canonical SMILES for 2-(6-oxo-2-tricyclo[3.3.0.03,7]octanylidene)propanedinitrile is N#CC(C#N)=C1C2CC3C(=O)C2CC13.
What is the InChIKey of 2-(6-oxo-2-tricyclo[3.3.0.03,7]octanylidene)propanedinitrile?
The InChIKey is BVKOCDKOGDLRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O/c12-3-5(4-13)10-6-1-8-7(10)2-9(6)11(8)14/h6-9H,1-2H2.
What are the key properties of 2-(6-oxo-2-tricyclo[3.3.0.03,7]octanylidene)propanedinitrile?
2-(6-oxo-2-tricyclo[3.3.0.03,7]octanylidene)propanedinitrile has a molecular weight of 184.20 g/mol, XLogP of 1.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxo-2-tricyclo[3.3.0.03,7]octanylidene)propanedinitrile is sourced from PubChem (CID 15429967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).