2-[4-(dicyanomethylidene)-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile

C13H6N4 — CID 605796

IUPAC2-[4-(dicyanomethylidene)-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESCc1cc(=C(C#N)C#N)ccc1=C(C#N)C#N
InChIInChI=1S/C13H6N4/c1-9-4-10(11(5-14)6-15)2-3-13(9)12(7-16)8-17/h2-4H,1H3
InChIKeyLAXLKUWCCCBCIU-UHFFFAOYSA-N
MW218.22 g/mol
LogP0.39
Rot. Bonds

About 2-[4-(dicyanomethylidene)-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile

2-[4-(dicyanomethylidene)-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile (PubChem CID 605796) has the molecular formula C13H6N4 and a molecular weight of 218.22 g/mol. Its IUPAC name is 2-[4-(dicyanomethylidene)-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-(dicyanomethylidene)-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile
PubChem CID605796
Molecular FormulaC13H6N4
Molecular Weight218.22 g/mol
Exact Mass218.06
IUPAC Name2-[4-(dicyanomethylidene)-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESCc1cc(=C(C#N)C#N)ccc1=C(C#N)C#N
InChIInChI=1S/C13H6N4/c1-9-4-10(11(5-14)6-15)2-3-13(9)12(7-16)8-17/h2-4H,1H3
InChIKeyLAXLKUWCCCBCIU-UHFFFAOYSA-N
XLogP0.39
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(dicyanomethylidene)-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dicyanomethylidene)-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The IUPAC name of 2-[4-(dicyanomethylidene)-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile (CID 605796) is 2-[4-(dicyanomethylidene)-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-(dicyanomethylidene)-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-(dicyanomethylidene)-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile is Cc1cc(=C(C#N)C#N)ccc1=C(C#N)C#N.
What is the InChIKey of 2-[4-(dicyanomethylidene)-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The InChIKey is LAXLKUWCCCBCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6N4/c1-9-4-10(11(5-14)6-15)2-3-13(9)12(7-16)8-17/h2-4H,1H3.
What are the key properties of 2-[4-(dicyanomethylidene)-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile?
2-[4-(dicyanomethylidene)-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile has a molecular weight of 218.22 g/mol, XLogP of 0.39, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dicyanomethylidene)-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 605796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).