potassium [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide

C14H8ClKN4 — CID 23700824

IUPACpotassium [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide
SMILESN#CC(=C=[N-])/C=C1\CCCC(C=C(C#N)C#N)=C1Cl.[K+]
InChIInChI=1S/C14H8ClN4.K/c15-14-12(4-10(6-16)7-17)2-1-3-13(14)5-11(8-18)9-19;/h4-5H,1-3H2;/q-1;+1/b12-4+;
InChIKeyRDMQASZXPHAORJ-AQCBZIOHSA-N
MW306.80 g/mol
LogP0.26
Rot. Bonds2

About potassium [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide

potassium [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide (PubChem CID 23700824) has the molecular formula C14H8ClKN4 and a molecular weight of 306.80 g/mol. Its IUPAC name is potassium [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide.

Molecular Properties

Compound Namepotassium [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide
PubChem CID23700824
Molecular FormulaC14H8ClKN4
Molecular Weight306.80 g/mol
Exact Mass306.01
IUPAC Namepotassium [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide
SMILESN#CC(=C=[N-])/C=C1\CCCC(C=C(C#N)C#N)=C1Cl.[K+]
InChIInChI=1S/C14H8ClN4.K/c15-14-12(4-10(6-16)7-17)2-1-3-13(14)5-11(8-18)9-19;/h4-5H,1-3H2;/q-1;+1/b12-4+;
InChIKeyRDMQASZXPHAORJ-AQCBZIOHSA-N
XLogP0.26
TPSA93.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.80
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Potassium 2-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]-1,1-dicyanoethan-1-ide
CID 71433859
2-[[(3E)-2-chloro-3-(2-cyano-3-iminoprop-2-enylidene)cyclohexen-1-yl]methylidene]propanedinitrile
CID 16211090
Potassium (e)-2-(2-chloro-3-(2,2-dicyanovinyl)cyclohex-2-en-1-ylidene)-1,1-dicyanoethan-1-ide
CID 23689364
2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile
CID 23689365
2-[[2-Chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile
CID 71433860
2-[[2-Chloro-3-(2-cyano-3-iminoprop-2-enylidene)cyclohexen-1-yl]methylidene]propanedinitrile
CID 74088201
potassium (3Z,5E)-4-chloro-3-propylhepta-1,3,5-triene-1,1,7,7-tetracarbonitrile
CID 77519873
(3Z,5E)-4-chloro-3-propylhepta-1,3,5-triene-1,1,7,7-tetracarbonitrile
CID 77519874
2-[[(3Z)-2-chloro-3-(2-cyano-3-iminoprop-2-enylidene)cyclohexen-1-yl]methylidene]propanedinitrile
CID 91868610
[3-[2-Chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide
CID 98111401
[(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide
CID 101133004
[(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclopent-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide
CID 101259250

Frequently Asked Questions

What is the IUPAC name of potassium [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide?
The IUPAC name of potassium [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide (CID 23700824) is potassium [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide.
What is the SMILES notation for potassium [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide?
The canonical SMILES for potassium [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide is N#CC(=C=[N-])/C=C1\CCCC(C=C(C#N)C#N)=C1Cl.[K+].
What is the InChIKey of potassium [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide?
The InChIKey is RDMQASZXPHAORJ-AQCBZIOHSA-N. The full InChI is InChI=1S/C14H8ClN4.K/c15-14-12(4-10(6-16)7-17)2-1-3-13(14)5-11(8-18)9-19;/h4-5H,1-3H2;/q-1;+1/b12-4+;.
What are the key properties of potassium [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide?
potassium [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide has a molecular weight of 306.80 g/mol, XLogP of 0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [(3E)-3-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]-2-cyanoprop-1-enylidene]azanide is sourced from PubChem (CID 23700824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).