3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile

C20H22N4O2 — CID 4594172

IUPAC3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(C3=CCC4CC3C4(C)C)C1(C#N)C(C#N)(C#N)C2C
InChIInChI=1S/C20H22N4O2/c1-11-18(4)25-15(13-6-5-12-7-14(13)17(12,2)3)20(10-23,16(24)26-18)19(11,8-21)9-22/h6,11-12,14-15,24H,5,7H2,1-4H3/b24-16-
InChIKeyAFQQUICKZPLXEB-JLPGSUDCSA-N
MW350.42 g/mol
LogP3.28
Rot. Bonds1

About 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile

3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile (PubChem CID 4594172) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile.

Molecular Properties

Compound Name3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
PubChem CID4594172
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(C3=CCC4CC3C4(C)C)C1(C#N)C(C#N)(C#N)C2C
InChIInChI=1S/C20H22N4O2/c1-11-18(4)25-15(13-6-5-12-7-14(13)17(12,2)3)20(10-23,16(24)26-18)19(11,8-21)9-22/h6,11-12,14-15,24H,5,7H2,1-4H3/b24-16-
InChIKeyAFQQUICKZPLXEB-JLPGSUDCSA-N
XLogP3.28
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The IUPAC name of 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile (CID 4594172) is 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile.
What is the SMILES notation for 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The canonical SMILES for 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile is [H]/N=C1\OC2(C)OC(C3=CCC4CC3C4(C)C)C1(C#N)C(C#N)(C#N)C2C.
What is the InChIKey of 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The InChIKey is AFQQUICKZPLXEB-JLPGSUDCSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-11-18(4)25-15(13-6-5-12-7-14(13)17(12,2)3)20(10-23,16(24)26-18)19(11,8-21)9-22/h6,11-12,14-15,24H,5,7H2,1-4H3/b24-16-.
What are the key properties of 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile has a molecular weight of 350.42 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile is sourced from PubChem (CID 4594172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).