2,3,6,7,8a,8b-hexamethylfuro[3,2-g][1]benzofuran-4,5-dicarbonitrile

C18H18N2O2 — CID 88554222

IUPAC2,3,6,7,8a,8b-hexamethylfuro[3,2-g][1]benzofuran-4,5-dicarbonitrile
SMILESCC1=C(C)C2=C(C#N)C(C#N)=C3C(C)=C(C)OC3(C)C2(C)O1
InChIInChI=1S/C18H18N2O2/c1-9-11(3)21-17(5)15(9)13(7-19)14(8-20)16-10(2)12(4)22-18(16,17)6/h1-6H3
InChIKeyXRMWITQEXQCYJL-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.81
Rot. Bonds

About 2,3,6,7,8a,8b-hexamethylfuro[3,2-g][1]benzofuran-4,5-dicarbonitrile

2,3,6,7,8a,8b-hexamethylfuro[3,2-g][1]benzofuran-4,5-dicarbonitrile (PubChem CID 88554222) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2,3,6,7,8a,8b-hexamethylfuro[3,2-g][1]benzofuran-4,5-dicarbonitrile.

Molecular Properties

Compound Name2,3,6,7,8a,8b-hexamethylfuro[3,2-g][1]benzofuran-4,5-dicarbonitrile
PubChem CID88554222
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name2,3,6,7,8a,8b-hexamethylfuro[3,2-g][1]benzofuran-4,5-dicarbonitrile
SMILESCC1=C(C)C2=C(C#N)C(C#N)=C3C(C)=C(C)OC3(C)C2(C)O1
InChIInChI=1S/C18H18N2O2/c1-9-11(3)21-17(5)15(9)13(7-19)14(8-20)16-10(2)12(4)22-18(16,17)6/h1-6H3
InChIKeyXRMWITQEXQCYJL-UHFFFAOYSA-N
XLogP3.81
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,6,7,8a,8b-hexamethylfuro[3,2-g][1]benzofuran-4,5-dicarbonitrile?
The IUPAC name of 2,3,6,7,8a,8b-hexamethylfuro[3,2-g][1]benzofuran-4,5-dicarbonitrile (CID 88554222) is 2,3,6,7,8a,8b-hexamethylfuro[3,2-g][1]benzofuran-4,5-dicarbonitrile.
What is the SMILES notation for 2,3,6,7,8a,8b-hexamethylfuro[3,2-g][1]benzofuran-4,5-dicarbonitrile?
The canonical SMILES for 2,3,6,7,8a,8b-hexamethylfuro[3,2-g][1]benzofuran-4,5-dicarbonitrile is CC1=C(C)C2=C(C#N)C(C#N)=C3C(C)=C(C)OC3(C)C2(C)O1.
What is the InChIKey of 2,3,6,7,8a,8b-hexamethylfuro[3,2-g][1]benzofuran-4,5-dicarbonitrile?
The InChIKey is XRMWITQEXQCYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-9-11(3)21-17(5)15(9)13(7-19)14(8-20)16-10(2)12(4)22-18(16,17)6/h1-6H3.
What are the key properties of 2,3,6,7,8a,8b-hexamethylfuro[3,2-g][1]benzofuran-4,5-dicarbonitrile?
2,3,6,7,8a,8b-hexamethylfuro[3,2-g][1]benzofuran-4,5-dicarbonitrile has a molecular weight of 294.35 g/mol, XLogP of 3.81, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7,8a,8b-hexamethylfuro[3,2-g][1]benzofuran-4,5-dicarbonitrile is sourced from PubChem (CID 88554222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).