2-(9-bicyclo[3.3.1]nonanylidene)propanedinitrile

C12H14N2 — CID 548842

IUPAC2-(9-bicyclo[3.3.1]nonanylidene)propanedinitrile
SMILESN#CC(C#N)=C1C2CCCC1CCC2
InChIInChI=1S/C12H14N2/c13-7-11(8-14)12-9-3-1-4-10(12)6-2-5-9/h9-10H,1-6H2
InChIKeyDBXFVYHNFLCUDM-UHFFFAOYSA-N
MW186.26 g/mol
LogP2.93
Rot. Bonds

About 2-(9-bicyclo[3.3.1]nonanylidene)propanedinitrile

2-(9-bicyclo[3.3.1]nonanylidene)propanedinitrile (PubChem CID 548842) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 2-(9-bicyclo[3.3.1]nonanylidene)propanedinitrile.

Molecular Properties

Compound Name2-(9-bicyclo[3.3.1]nonanylidene)propanedinitrile
PubChem CID548842
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name2-(9-bicyclo[3.3.1]nonanylidene)propanedinitrile
SMILESN#CC(C#N)=C1C2CCCC1CCC2
InChIInChI=1S/C12H14N2/c13-7-11(8-14)12-9-3-1-4-10(12)6-2-5-9/h9-10H,1-6H2
InChIKeyDBXFVYHNFLCUDM-UHFFFAOYSA-N
XLogP2.93
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(9-bicyclo[3.3.1]nonanylidene)propanedinitrile?
The IUPAC name of 2-(9-bicyclo[3.3.1]nonanylidene)propanedinitrile (CID 548842) is 2-(9-bicyclo[3.3.1]nonanylidene)propanedinitrile.
What is the SMILES notation for 2-(9-bicyclo[3.3.1]nonanylidene)propanedinitrile?
The canonical SMILES for 2-(9-bicyclo[3.3.1]nonanylidene)propanedinitrile is N#CC(C#N)=C1C2CCCC1CCC2.
What is the InChIKey of 2-(9-bicyclo[3.3.1]nonanylidene)propanedinitrile?
The InChIKey is DBXFVYHNFLCUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c13-7-11(8-14)12-9-3-1-4-10(12)6-2-5-9/h9-10H,1-6H2.
What are the key properties of 2-(9-bicyclo[3.3.1]nonanylidene)propanedinitrile?
2-(9-bicyclo[3.3.1]nonanylidene)propanedinitrile has a molecular weight of 186.26 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-bicyclo[3.3.1]nonanylidene)propanedinitrile is sourced from PubChem (CID 548842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).