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

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Related Compounds

Tetracyanoquinodimethane
CID 73697
11,11,12,12-Tetracyanonaphtho-2,6-quinodimethane
CID 138704
2,5-Dimethyl-7,7,8,8-tetracyanoquinodimethane
CID 616047
8,8-Dicyanoheptafulvene
CID 319849
2-Cyclohexenylidenemalononitrile
CID 556620
2-(4-Fluorocyclohexa-2,4-dien-1-ylidene)propanedinitrile
CID 139215174
2-(Cyclohepta-1,3,5-trien-1-ylmethylidene)propanedinitrile
CID 15739128
2,5,7,7,8,8-Hexacyanoquinodimethane
CID 12236236
1,5-Cyclohexadien-1-carbonitrile
CID 18540244
2-Cyclopenta-2,4-dien-1-ylidenepropanedinitrile
CID 19901251
1,4-Cyclohexadiene-1,2-dicarbonitrile
CID 20439962
2-[4-(Cyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 21705314

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).