2-[(2Z,5Z)-4-bicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaenylidene]propanedinitrile

C15H10N2 — CID 102090566

IUPAC2-[(2Z,5Z)-4-bicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaenylidene]propanedinitrile
SMILESN#CC(C#N)=C1/C=C\C2=CC=CC=C(/C=C\1)C2
InChIInChI=1S/C15H10N2/c16-10-15(11-17)14-7-5-12-3-1-2-4-13(9-12)6-8-14/h1-8H,9H2/b7-5-,8-6-
InChIKeyAZLKDINOJOASHU-SFECMWDFSA-N
MW218.26 g/mol
LogP3.27
Rot. Bonds

About 2-[(2Z,5Z)-4-bicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaenylidene]propanedinitrile

2-[(2Z,5Z)-4-bicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaenylidene]propanedinitrile (PubChem CID 102090566) has the molecular formula C15H10N2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-[(2Z,5Z)-4-bicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaenylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z,5Z)-4-bicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaenylidene]propanedinitrile
PubChem CID102090566
Molecular FormulaC15H10N2
Molecular Weight218.26 g/mol
Exact Mass218.08
IUPAC Name2-[(2Z,5Z)-4-bicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaenylidene]propanedinitrile
SMILESN#CC(C#N)=C1/C=C\C2=CC=CC=C(/C=C\1)C2
InChIInChI=1S/C15H10N2/c16-10-15(11-17)14-7-5-12-3-1-2-4-13(9-12)6-8-14/h1-8H,9H2/b7-5-,8-6-
InChIKeyAZLKDINOJOASHU-SFECMWDFSA-N
XLogP3.27
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 53.27
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-[(2Z,5Z)-4-bicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaenylidene]propanedinitrile?
The IUPAC name of 2-[(2Z,5Z)-4-bicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaenylidene]propanedinitrile (CID 102090566) is 2-[(2Z,5Z)-4-bicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaenylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z,5Z)-4-bicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaenylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z,5Z)-4-bicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaenylidene]propanedinitrile is N#CC(C#N)=C1/C=C\C2=CC=CC=C(/C=C\1)C2.
What is the InChIKey of 2-[(2Z,5Z)-4-bicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaenylidene]propanedinitrile?
The InChIKey is AZLKDINOJOASHU-SFECMWDFSA-N. The full InChI is InChI=1S/C15H10N2/c16-10-15(11-17)14-7-5-12-3-1-2-4-13(9-12)6-8-14/h1-8H,9H2/b7-5-,8-6-.
What are the key properties of 2-[(2Z,5Z)-4-bicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaenylidene]propanedinitrile?
2-[(2Z,5Z)-4-bicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaenylidene]propanedinitrile has a molecular weight of 218.26 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5Z)-4-bicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaenylidene]propanedinitrile is sourced from PubChem (CID 102090566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).