bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbonitrile

C12H9N — CID 12840769

IUPACbicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbonitrile
SMILESN#CC1=CC=CC2=CC=CC=C1C2
InChIInChI=1S/C12H9N/c13-9-12-7-3-5-10-4-1-2-6-11(12)8-10/h1-7H,8H2
InChIKeyAXRCCWSIPBGIMJ-UHFFFAOYSA-N
MW167.21 g/mol
LogP2.82
Rot. Bonds

About bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbonitrile

bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbonitrile (PubChem CID 12840769) has the molecular formula C12H9N and a molecular weight of 167.21 g/mol. Its IUPAC name is bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbonitrile.

Molecular Properties

Compound Namebicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbonitrile
PubChem CID12840769
Molecular FormulaC12H9N
Molecular Weight167.21 g/mol
Exact Mass167.07
IUPAC Namebicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbonitrile
SMILESN#CC1=CC=CC2=CC=CC=C1C2
InChIInChI=1S/C12H9N/c13-9-12-7-3-5-10-4-1-2-6-11(12)8-10/h1-7H,8H2
InChIKeyAXRCCWSIPBGIMJ-UHFFFAOYSA-N
XLogP2.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbonitrile?
The IUPAC name of bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbonitrile (CID 12840769) is bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbonitrile.
What is the SMILES notation for bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbonitrile?
The canonical SMILES for bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbonitrile is N#CC1=CC=CC2=CC=CC=C1C2.
What is the InChIKey of bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbonitrile?
The InChIKey is AXRCCWSIPBGIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N/c13-9-12-7-3-5-10-4-1-2-6-11(12)8-10/h1-7H,8H2.
What are the key properties of bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbonitrile?
bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbonitrile has a molecular weight of 167.21 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbonitrile is sourced from PubChem (CID 12840769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).