2-(3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl)acetonitrile

C13H11N — CID 125469506

IUPAC2-(3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl)acetonitrile
SMILESN#CCC1=CC2=CC=CC=C(C=C1)C2
InChIInChI=1S/C13H11N/c14-8-7-12-6-5-11-3-1-2-4-13(9-11)10-12/h1-6,10H,7,9H2
InChIKeyOKYNSFSCCWGGQK-UHFFFAOYSA-N
MW181.24 g/mol
LogP3.21
Rot. Bonds1

About 2-(3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl)acetonitrile

2-(3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl)acetonitrile (PubChem CID 125469506) has the molecular formula C13H11N and a molecular weight of 181.24 g/mol. Its IUPAC name is 2-(3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl)acetonitrile
PubChem CID125469506
Molecular FormulaC13H11N
Molecular Weight181.24 g/mol
Exact Mass181.09
IUPAC Name2-(3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl)acetonitrile
SMILESN#CCC1=CC2=CC=CC=C(C=C1)C2
InChIInChI=1S/C13H11N/c14-8-7-12-6-5-11-3-1-2-4-13(9-11)10-12/h1-6,10H,7,9H2
InChIKeyOKYNSFSCCWGGQK-UHFFFAOYSA-N
XLogP3.21
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl)acetonitrile?
The IUPAC name of 2-(3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl)acetonitrile (CID 125469506) is 2-(3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl)acetonitrile.
What is the SMILES notation for 2-(3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl)acetonitrile?
The canonical SMILES for 2-(3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl)acetonitrile is N#CCC1=CC2=CC=CC=C(C=C1)C2.
What is the InChIKey of 2-(3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl)acetonitrile?
The InChIKey is OKYNSFSCCWGGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N/c14-8-7-12-6-5-11-3-1-2-4-13(9-11)10-12/h1-6,10H,7,9H2.
What are the key properties of 2-(3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl)acetonitrile?
2-(3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl)acetonitrile has a molecular weight of 181.24 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl)acetonitrile is sourced from PubChem (CID 125469506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).