potassium 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile

C14H8ClKN4 — CID 23689364

IUPACpotassium 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile
SMILESN#CC(C#N)=CC1=C(Cl)/C(=C/[C-](C#N)C#N)CCC1.[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
LogP0.19
Rot. Bonds2

About potassium 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile

potassium 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile (PubChem CID 23689364) has the molecular formula C14H8ClKN4 and a molecular weight of 306.80 g/mol. Its IUPAC name is potassium 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile.

Molecular Properties

Compound Namepotassium 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile
PubChem CID23689364
Molecular FormulaC14H8ClKN4
Molecular Weight306.80 g/mol
Exact Mass306.01
IUPAC Namepotassium 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile
SMILESN#CC(C#N)=CC1=C(Cl)/C(=C/[C-](C#N)C#N)CCC1.[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
XLogP0.19
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.80
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile?
The IUPAC name of potassium 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile (CID 23689364) is potassium 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile.
What is the SMILES notation for potassium 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile?
The canonical SMILES for potassium 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile is N#CC(C#N)=CC1=C(Cl)/C(=C/[C-](C#N)C#N)CCC1.[K+].
What is the InChIKey of potassium 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile?
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 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile?
potassium 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile has a molecular weight of 306.80 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[(E)-[2-chloro-3-(2,2-dicyanoethenyl)cyclohex-2-en-1-ylidene]methyl]propanedinitrile is sourced from PubChem (CID 23689364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).