2-[4-(1-cyano-2-iminoethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile

C12H6N4 — CID 90321217

IUPAC2-[4-(1-cyano-2-iminoethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILES[H]/N=C/C(C#N)=c1ccc(=C(C#N)C#N)cc1
InChIInChI=1S/C12H6N4/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-5,13H/b13-5+
InChIKeyDGROKIZORRCSEB-WLRTZDKTSA-N
MW206.21 g/mol
LogP0.21
Rot. Bonds1

About 2-[4-(1-cyano-2-iminoethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile

2-[4-(1-cyano-2-iminoethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile (PubChem CID 90321217) has the molecular formula C12H6N4 and a molecular weight of 206.21 g/mol. Its IUPAC name is 2-[4-(1-cyano-2-iminoethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-(1-cyano-2-iminoethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
PubChem CID90321217
Molecular FormulaC12H6N4
Molecular Weight206.21 g/mol
Exact Mass206.06
IUPAC Name2-[4-(1-cyano-2-iminoethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILES[H]/N=C/C(C#N)=c1ccc(=C(C#N)C#N)cc1
InChIInChI=1S/C12H6N4/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-5,13H/b13-5+
InChIKeyDGROKIZORRCSEB-WLRTZDKTSA-N
XLogP0.21
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-cyano-2-iminoethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The IUPAC name of 2-[4-(1-cyano-2-iminoethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile (CID 90321217) is 2-[4-(1-cyano-2-iminoethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-(1-cyano-2-iminoethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-(1-cyano-2-iminoethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile is [H]/N=C/C(C#N)=c1ccc(=C(C#N)C#N)cc1.
What is the InChIKey of 2-[4-(1-cyano-2-iminoethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The InChIKey is DGROKIZORRCSEB-WLRTZDKTSA-N. The full InChI is InChI=1S/C12H6N4/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-5,13H/b13-5+.
What are the key properties of 2-[4-(1-cyano-2-iminoethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
2-[4-(1-cyano-2-iminoethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile has a molecular weight of 206.21 g/mol, XLogP of 0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-cyano-2-iminoethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 90321217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).