2-[3,7,8-tris(cyanomethyl)-2-bicyclo[2.2.2]oct-5-enyl]acetonitrile

C16H16N4 — CID 122418856

IUPAC2-[3,7,8-tris(cyanomethyl)-2-bicyclo[2.2.2]oct-5-enyl]acetonitrile
SMILESN#CCC1C2C=CC(C1CC#N)C(CC#N)C2CC#N
InChIInChI=1S/C16H16N4/c17-7-3-13-11-1-2-12(15(13)5-9-19)16(6-10-20)14(11)4-8-18/h1-2,11-16H,3-6H2
InChIKeyQKCSSTOSLSAHRH-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.92
Rot. Bonds4

About 2-[3,7,8-tris(cyanomethyl)-2-bicyclo[2.2.2]oct-5-enyl]acetonitrile

2-[3,7,8-tris(cyanomethyl)-2-bicyclo[2.2.2]oct-5-enyl]acetonitrile (PubChem CID 122418856) has the molecular formula C16H16N4 and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-[3,7,8-tris(cyanomethyl)-2-bicyclo[2.2.2]oct-5-enyl]acetonitrile.

Molecular Properties

Compound Name2-[3,7,8-tris(cyanomethyl)-2-bicyclo[2.2.2]oct-5-enyl]acetonitrile
PubChem CID122418856
Molecular FormulaC16H16N4
Molecular Weight264.33 g/mol
Exact Mass264.14
IUPAC Name2-[3,7,8-tris(cyanomethyl)-2-bicyclo[2.2.2]oct-5-enyl]acetonitrile
SMILESN#CCC1C2C=CC(C1CC#N)C(CC#N)C2CC#N
InChIInChI=1S/C16H16N4/c17-7-3-13-11-1-2-12(15(13)5-9-19)16(6-10-20)14(11)4-8-18/h1-2,11-16H,3-6H2
InChIKeyQKCSSTOSLSAHRH-UHFFFAOYSA-N
XLogP2.92
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(3-methyl-2-bicyclo[2.2.1]hept-5-enyl)acetonitrile
CID 22336667
3-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanenitrile
CID 59748305
2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16R)-9-(cyanomethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetonitrile
CID 98557470
4-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]butanenitrile
CID 59748126
5,6,7,8-tetrakis(chloromethyl)bicyclo[2.2.2]oct-2-ene
CID 12580819
2-cycloundecylacetonitrile
CID 89159933
2-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile
CID 13044071
2-(4-hydroxycyclopent-2-en-1-yl)acetonitrile
CID 14247307
2-(4-ethylcyclopent-2-en-1-yl)acetonitrile
CID 59796289
cyanophosphanium
CID 23594344
2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)acetonitrile
CID 138522849
2-(16-ethyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl)acetonitrile
CID 139828904

Frequently Asked Questions

What is the IUPAC name of 2-[3,7,8-tris(cyanomethyl)-2-bicyclo[2.2.2]oct-5-enyl]acetonitrile?
The IUPAC name of 2-[3,7,8-tris(cyanomethyl)-2-bicyclo[2.2.2]oct-5-enyl]acetonitrile (CID 122418856) is 2-[3,7,8-tris(cyanomethyl)-2-bicyclo[2.2.2]oct-5-enyl]acetonitrile.
What is the SMILES notation for 2-[3,7,8-tris(cyanomethyl)-2-bicyclo[2.2.2]oct-5-enyl]acetonitrile?
The canonical SMILES for 2-[3,7,8-tris(cyanomethyl)-2-bicyclo[2.2.2]oct-5-enyl]acetonitrile is N#CCC1C2C=CC(C1CC#N)C(CC#N)C2CC#N.
What is the InChIKey of 2-[3,7,8-tris(cyanomethyl)-2-bicyclo[2.2.2]oct-5-enyl]acetonitrile?
The InChIKey is QKCSSTOSLSAHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4/c17-7-3-13-11-1-2-12(15(13)5-9-19)16(6-10-20)14(11)4-8-18/h1-2,11-16H,3-6H2.
What are the key properties of 2-[3,7,8-tris(cyanomethyl)-2-bicyclo[2.2.2]oct-5-enyl]acetonitrile?
2-[3,7,8-tris(cyanomethyl)-2-bicyclo[2.2.2]oct-5-enyl]acetonitrile has a molecular weight of 264.33 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,7,8-tris(cyanomethyl)-2-bicyclo[2.2.2]oct-5-enyl]acetonitrile is sourced from PubChem (CID 122418856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).