2-[3-(dicyanomethylidene)-2-methylcyclobutylidene]propanedinitrile

C11H6N4 — CID 88897276

IUPAC2-[3-(dicyanomethylidene)-2-methylcyclobutylidene]propanedinitrile
SMILESCC1C(=C(C#N)C#N)CC1=C(C#N)C#N
InChIInChI=1S/C11H6N4/c1-7-10(8(3-12)4-13)2-11(7)9(5-14)6-15/h7H,2H2,1H3
InChIKeyFOFSAEYIAZOZBV-UHFFFAOYSA-N
MW194.20 g/mol
LogP1.71
Rot. Bonds

About 2-[3-(dicyanomethylidene)-2-methylcyclobutylidene]propanedinitrile

2-[3-(dicyanomethylidene)-2-methylcyclobutylidene]propanedinitrile (PubChem CID 88897276) has the molecular formula C11H6N4 and a molecular weight of 194.20 g/mol. Its IUPAC name is 2-[3-(dicyanomethylidene)-2-methylcyclobutylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-(dicyanomethylidene)-2-methylcyclobutylidene]propanedinitrile
PubChem CID88897276
Molecular FormulaC11H6N4
Molecular Weight194.20 g/mol
Exact Mass194.06
IUPAC Name2-[3-(dicyanomethylidene)-2-methylcyclobutylidene]propanedinitrile
SMILESCC1C(=C(C#N)C#N)CC1=C(C#N)C#N
InChIInChI=1S/C11H6N4/c1-7-10(8(3-12)4-13)2-11(7)9(5-14)6-15/h7H,2H2,1H3
InChIKeyFOFSAEYIAZOZBV-UHFFFAOYSA-N
XLogP1.71
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dicyanomethylidene)-2-methylcyclobutylidene]propanedinitrile?
The IUPAC name of 2-[3-(dicyanomethylidene)-2-methylcyclobutylidene]propanedinitrile (CID 88897276) is 2-[3-(dicyanomethylidene)-2-methylcyclobutylidene]propanedinitrile.
What is the SMILES notation for 2-[3-(dicyanomethylidene)-2-methylcyclobutylidene]propanedinitrile?
The canonical SMILES for 2-[3-(dicyanomethylidene)-2-methylcyclobutylidene]propanedinitrile is CC1C(=C(C#N)C#N)CC1=C(C#N)C#N.
What is the InChIKey of 2-[3-(dicyanomethylidene)-2-methylcyclobutylidene]propanedinitrile?
The InChIKey is FOFSAEYIAZOZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N4/c1-7-10(8(3-12)4-13)2-11(7)9(5-14)6-15/h7H,2H2,1H3.
What are the key properties of 2-[3-(dicyanomethylidene)-2-methylcyclobutylidene]propanedinitrile?
2-[3-(dicyanomethylidene)-2-methylcyclobutylidene]propanedinitrile has a molecular weight of 194.20 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dicyanomethylidene)-2-methylcyclobutylidene]propanedinitrile is sourced from PubChem (CID 88897276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).