3-phenyltricyclo[3.2.2.02,4]non-8-ene-3,6,6,7,7-pentacarbonitrile

C20H11N5 — CID 606327

IUPAC3-phenyltricyclo[3.2.2.02,4]non-8-ene-3,6,6,7,7-pentacarbonitrile
SMILESN#CC1(c2ccccc2)C2C1C1C=CC2C(C#N)(C#N)C1(C#N)C#N
InChIInChI=1S/C20H11N5/c21-8-18(9-22)14-6-7-15(19(18,10-23)11-24)17-16(14)20(17,12-25)13-4-2-1-3-5-13/h1-7,14-17H
InChIKeyRAKXXRZXGUEUHB-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.58
Rot. Bonds1

About 3-phenyltricyclo[3.2.2.02,4]non-8-ene-3,6,6,7,7-pentacarbonitrile

3-phenyltricyclo[3.2.2.02,4]non-8-ene-3,6,6,7,7-pentacarbonitrile (PubChem CID 606327) has the molecular formula C20H11N5 and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-phenyltricyclo[3.2.2.02,4]non-8-ene-3,6,6,7,7-pentacarbonitrile.

Molecular Properties

Compound Name3-phenyltricyclo[3.2.2.02,4]non-8-ene-3,6,6,7,7-pentacarbonitrile
PubChem CID606327
Molecular FormulaC20H11N5
Molecular Weight321.34 g/mol
Exact Mass321.10
IUPAC Name3-phenyltricyclo[3.2.2.02,4]non-8-ene-3,6,6,7,7-pentacarbonitrile
SMILESN#CC1(c2ccccc2)C2C1C1C=CC2C(C#N)(C#N)C1(C#N)C#N
InChIInChI=1S/C20H11N5/c21-8-18(9-22)14-6-7-15(19(18,10-23)11-24)17-16(14)20(17,12-25)13-4-2-1-3-5-13/h1-7,14-17H
InChIKeyRAKXXRZXGUEUHB-UHFFFAOYSA-N
XLogP2.58
TPSA118.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-2-carbonitrile
CID 15701219
(1S,4R,7S,10R)-6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile
CID 94037159
6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile
CID 90482330
(1R,4S,7S,10S)-6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile
CID 100896101
(2R,5S,6R)-2-methoxy-5,6-dimethyl-6-phenylcyclohex-3-ene-1,1-dicarbonitrile
CID 7285419
(2R,5S,7S,10R)-1,6-diphenyl-11,12-diazatetracyclo[4.4.2.02,5.07,10]dodeca-3,8,11-triene
CID 99952248
(2R,5R,6Z,8Z)-tricyclo[8.4.0.02,5]tetradeca-1(14),6,8,10,12-pentaene-3,3,4,4-tetracarbonitrile
CID 90482300
(1S,4S)-7-methoxytricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile
CID 94037178
(1R,4S)-7-methoxytricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile
CID 94037177
2,2-dimethyl-1-phenylcyclopropane-1-carbonitrile
CID 13227702
1-phenylcyclopent-3-ene-1-carbonitrile
CID 23374575
2,5-bis(4-methylphenyl)-3,4-diphenylpyrrolidine-3-carbonitrile
CID 15877012

Frequently Asked Questions

What is the IUPAC name of 3-phenyltricyclo[3.2.2.02,4]non-8-ene-3,6,6,7,7-pentacarbonitrile?
The IUPAC name of 3-phenyltricyclo[3.2.2.02,4]non-8-ene-3,6,6,7,7-pentacarbonitrile (CID 606327) is 3-phenyltricyclo[3.2.2.02,4]non-8-ene-3,6,6,7,7-pentacarbonitrile.
What is the SMILES notation for 3-phenyltricyclo[3.2.2.02,4]non-8-ene-3,6,6,7,7-pentacarbonitrile?
The canonical SMILES for 3-phenyltricyclo[3.2.2.02,4]non-8-ene-3,6,6,7,7-pentacarbonitrile is N#CC1(c2ccccc2)C2C1C1C=CC2C(C#N)(C#N)C1(C#N)C#N.
What is the InChIKey of 3-phenyltricyclo[3.2.2.02,4]non-8-ene-3,6,6,7,7-pentacarbonitrile?
The InChIKey is RAKXXRZXGUEUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N5/c21-8-18(9-22)14-6-7-15(19(18,10-23)11-24)17-16(14)20(17,12-25)13-4-2-1-3-5-13/h1-7,14-17H.
What are the key properties of 3-phenyltricyclo[3.2.2.02,4]non-8-ene-3,6,6,7,7-pentacarbonitrile?
3-phenyltricyclo[3.2.2.02,4]non-8-ene-3,6,6,7,7-pentacarbonitrile has a molecular weight of 321.34 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyltricyclo[3.2.2.02,4]non-8-ene-3,6,6,7,7-pentacarbonitrile is sourced from PubChem (CID 606327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).