2-(7-bicyclo[2.2.1]hepta-2,5-dienylidene)propanedinitrile

C10H6N2 — CID 637945

IUPAC2-(7-bicyclo[2.2.1]hepta-2,5-dienylidene)propanedinitrile
SMILESN#CC(C#N)=C1C2C=CC1C=C2
InChIInChI=1S/C10H6N2/c11-5-9(6-12)10-7-1-2-8(10)4-3-7/h1-4,7-8H
InChIKeyIHYKHFWBTCDBOD-UHFFFAOYSA-N
MW154.17 g/mol
LogP1.70
Rot. Bonds

About 2-(7-bicyclo[2.2.1]hepta-2,5-dienylidene)propanedinitrile

2-(7-bicyclo[2.2.1]hepta-2,5-dienylidene)propanedinitrile (PubChem CID 637945) has the molecular formula C10H6N2 and a molecular weight of 154.17 g/mol. Its IUPAC name is 2-(7-bicyclo[2.2.1]hepta-2,5-dienylidene)propanedinitrile.

Molecular Properties

Compound Name2-(7-bicyclo[2.2.1]hepta-2,5-dienylidene)propanedinitrile
PubChem CID637945
Molecular FormulaC10H6N2
Molecular Weight154.17 g/mol
Exact Mass154.05
IUPAC Name2-(7-bicyclo[2.2.1]hepta-2,5-dienylidene)propanedinitrile
SMILESN#CC(C#N)=C1C2C=CC1C=C2
InChIInChI=1S/C10H6N2/c11-5-9(6-12)10-7-1-2-8(10)4-3-7/h1-4,7-8H
InChIKeyIHYKHFWBTCDBOD-UHFFFAOYSA-N
XLogP1.70
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[2.2.1]hepta-2,5-dienylidene)propanedinitrile?
The IUPAC name of 2-(7-bicyclo[2.2.1]hepta-2,5-dienylidene)propanedinitrile (CID 637945) is 2-(7-bicyclo[2.2.1]hepta-2,5-dienylidene)propanedinitrile.
What is the SMILES notation for 2-(7-bicyclo[2.2.1]hepta-2,5-dienylidene)propanedinitrile?
The canonical SMILES for 2-(7-bicyclo[2.2.1]hepta-2,5-dienylidene)propanedinitrile is N#CC(C#N)=C1C2C=CC1C=C2.
What is the InChIKey of 2-(7-bicyclo[2.2.1]hepta-2,5-dienylidene)propanedinitrile?
The InChIKey is IHYKHFWBTCDBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2/c11-5-9(6-12)10-7-1-2-8(10)4-3-7/h1-4,7-8H.
What are the key properties of 2-(7-bicyclo[2.2.1]hepta-2,5-dienylidene)propanedinitrile?
2-(7-bicyclo[2.2.1]hepta-2,5-dienylidene)propanedinitrile has a molecular weight of 154.17 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[2.2.1]hepta-2,5-dienylidene)propanedinitrile is sourced from PubChem (CID 637945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).