(1S,5R)-tricyclo[3.3.3.01,5]undeca-2,7-diene-2,7-dicarbonitrile

C13H12N2 — CID 55255619

IUPAC(1S,5R)-tricyclo[3.3.3.01,5]undeca-2,7-diene-2,7-dicarbonitrile
SMILESN#CC1=C[C@@]23CCC[C@@]2(CC=C3C#N)C1
InChIInChI=1S/C13H12N2/c14-8-10-6-12-3-1-4-13(12,7-10)11(9-15)2-5-12/h2,7H,1,3-6H2/t12-,13-/m1/s1
InChIKeyMWSICXQEDXZHBA-CHWSQXEVSA-N
MW196.25 g/mol
LogP2.85
Rot. Bonds

About (1S,5R)-tricyclo[3.3.3.01,5]undeca-2,7-diene-2,7-dicarbonitrile

(1S,5R)-tricyclo[3.3.3.01,5]undeca-2,7-diene-2,7-dicarbonitrile (PubChem CID 55255619) has the molecular formula C13H12N2 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1S,5R)-tricyclo[3.3.3.01,5]undeca-2,7-diene-2,7-dicarbonitrile.

Molecular Properties

Compound Name(1S,5R)-tricyclo[3.3.3.01,5]undeca-2,7-diene-2,7-dicarbonitrile
PubChem CID55255619
Molecular FormulaC13H12N2
Molecular Weight196.25 g/mol
Exact Mass196.10
IUPAC Name(1S,5R)-tricyclo[3.3.3.01,5]undeca-2,7-diene-2,7-dicarbonitrile
SMILESN#CC1=C[C@@]23CCC[C@@]2(CC=C3C#N)C1
InChIInChI=1S/C13H12N2/c14-8-10-6-12-3-1-4-13(12,7-10)11(9-15)2-5-12/h2,7H,1,3-6H2/t12-,13-/m1/s1
InChIKeyMWSICXQEDXZHBA-CHWSQXEVSA-N
XLogP2.85
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-tricyclo[3.3.3.01,5]undeca-2,7-diene-2,7-dicarbonitrile?
The IUPAC name of (1S,5R)-tricyclo[3.3.3.01,5]undeca-2,7-diene-2,7-dicarbonitrile (CID 55255619) is (1S,5R)-tricyclo[3.3.3.01,5]undeca-2,7-diene-2,7-dicarbonitrile.
What is the SMILES notation for (1S,5R)-tricyclo[3.3.3.01,5]undeca-2,7-diene-2,7-dicarbonitrile?
The canonical SMILES for (1S,5R)-tricyclo[3.3.3.01,5]undeca-2,7-diene-2,7-dicarbonitrile is N#CC1=C[C@@]23CCC[C@@]2(CC=C3C#N)C1.
What is the InChIKey of (1S,5R)-tricyclo[3.3.3.01,5]undeca-2,7-diene-2,7-dicarbonitrile?
The InChIKey is MWSICXQEDXZHBA-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H12N2/c14-8-10-6-12-3-1-4-13(12,7-10)11(9-15)2-5-12/h2,7H,1,3-6H2/t12-,13-/m1/s1.
What are the key properties of (1S,5R)-tricyclo[3.3.3.01,5]undeca-2,7-diene-2,7-dicarbonitrile?
(1S,5R)-tricyclo[3.3.3.01,5]undeca-2,7-diene-2,7-dicarbonitrile has a molecular weight of 196.25 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-tricyclo[3.3.3.01,5]undeca-2,7-diene-2,7-dicarbonitrile is sourced from PubChem (CID 55255619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).